B3DB_classification_index string | compound_name string | IUPAC_name string | SMILES string | CID float64 | logBB float64 | Y int64 | Inchi string | threshold float64 | reference string | group string | comments string | ClusterNo int64 | MolCount int64 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B3DB_classification_5591 | ergocalciferol | (3e)-3-[(2e)-2-[1-[(e)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol | C=C1CCC(O)C/C1=C\C=C1/CCCC2(C)C1CCC2C(C)/C=C/C(C)C(C)C | 5,353,610 | null | 0 | InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13+ | null | R23| | training | null | 67 | 1,012 |
B3DB_classification_5592 | calcidiol | (3e)-3-[(2e)-2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol | C=C1CCC(O)C/C1=C\C=C1/CCCC2(C)C1CCC2C(C)CCCC(C)(C)O | 5,353,325 | null | 0 | InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12+ | null | R23| | training | null | 67 | 1,012 |
B3DB_classification_5593 | 3-{2-[7-(1,5-dimethylhexyl)-6-methylbicyclo[4.3.0]non-2-ylidene]ethylidene}-4- methylenecyclohexan-1-ol | (3e)-3-[(2e)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol | C=C1CCC(O)C/C1=C\C=C1/CCCC2(C)C1CCC2C(C)CCCC(C)C | 5,353,527 | null | 0 | InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13+ | null | R23| | training | null | 67 | 1,012 |
B3DB_classification_5598 | mcule-5010058438 | 13-methyl-17-prop-2-enyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-17-ol | C=CCC1(O)CCC2C3CCC4=CCCCC4C3CCC21C | 2,096 | null | 0 | InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3 | null | R23| | training | null | 67 | 1,012 |
B3DB_classification_5604 | paricalcitol | 5-[(2e)-2-[1-[(e)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol | CC(/C=C/C(C)C(C)(C)O)C1CCC2/C(=C/C=C3CC(O)CC(O)C3)CCCC21C | 122,172,918 | null | 0 | InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,20-10?,21-11+ | null | R23| | training | null | 67 | 1,012 |
B3DB_classification_5613 | cyproterone | (15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl) acetate | CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC21C | 2,914 | null | 0 | InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3 | null | R23| | training | null | 67 | 1,012 |
B3DB_classification_5614 | 3,20-dioxopregna-4,6-dien-17-yl acetate | (17-acetyl-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1h-cyclopenta[a]phenanthren-17-yl) acetate | CC(=O)OC1(C(C)=O)CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC21C | 3,839,280 | null | 0 | InChI=1S/C23H30O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5-6,13,18-20H,7-12H2,1-4H3 | null | R23| | training | null | 67 | 1,012 |
B3DB_classification_5615 | medroxyprogesterone | (17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl) acetate | CC(=O)OC1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C | 4,042 | null | 0 | InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3 | null | R23| | training | null | 67 | 1,012 |
B3DB_classification_5645 | tauroursodeoxycholic acid | 2-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid | CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C | 22,338 | null | 0 | InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) | null | R23| | training | null | 67 | 1,012 |
B3DB_classification_5658 | dienogest | 2-(17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)acetonitrile | CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(O)CC#N | 13,175,121 | null | 0 | InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3 | null | R23| | training | null | 67 | 1,012 |
B3DB_classification_5659 | trilostane [usan:ban:inn:jan] | 15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile | CC12CCC3C(CCC45OC4C(=O)C(C#N)CC35C)C1CCC2O | 26,163 | null | 0 | InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h11-15,17,22H,3-9H2,1-2H3 | null | R23| | training | null | 67 | 1,012 |
B3DB_classification_5661 | nandrobolic | (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate | CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2OC(=O)CCc1ccccc1 | 4,435 | null | 0 | InChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3 | null | R23| | training | null | 67 | 1,012 |
B3DB_classification_5662 | fulvestrant r enantiomer | 13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol | CC12CCC3c4ccc(O)cc4CC(CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)C3C1CCC2O | 3,478,439 | null | 0 | InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3 | null | R23| | training | null | 67 | 1,012 |
B3DB_classification_5663 | estriol | 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol | CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O | 3,269 | null | 0 | InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3 | null | R23| | training | null | 67 | 1,012 |
B3DB_classification_5671 | 2.alpha.-methyldihydrotestosterone | 17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one | CC1CC2(C)C(CCC3C4CCC(O)C4(C)CCC32)CC1=O | 3,167 | null | 0 | InChI=1S/C20H32O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-16,18,22H,4-11H2,1-3H3 | null | R23| | training | null | 67 | 1,012 |
B3DB_classification_5673 | dihydrotachysterol | (3e)-3-[(2e)-2-[1-[(e)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylcyclohexan-1-ol | CC1CCC(O)C/C1=C\C=C1/CCCC2(C)C1CCC2C(C)/C=C/C(C)C(C)C | 5,353,584 | null | 0 | InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+ | null | R23| | training | null | 67 | 1,012 |
B3DB_classification_5701 | nandrolone decanoate | (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl) decanoate | CCCCCCCCCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4C3CCC12C | 4,432 | null | 0 | InChI=1S/C28H44O3/c1-3-4-5-6-7-8-9-10-27(30)31-26-16-15-25-24-13-11-20-19-21(29)12-14-22(20)23(24)17-18-28(25,26)2/h19,22-26H,3-18H2,1-2H3 | null | R23| | training | null | 67 | 1,012 |
B3DB_classification_5834 | equilin | (9s,13s,14s)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6h-cyclopenta[a]phenanthren-17-one | C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O | 223,368 | null | 0 | InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1 | null | R23| | training | null | 67 | 1,012 |
B3DB_classification_5973 | null | null | C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@@]4(C)[C@@H]3CC[C@@]21C | null | null | 1 | InChI=1S/C28H31FN2O/c1-4-28(32)14-12-24-22-10-5-19-15-25-18(16-26(19,2)23(22)11-13-27(24,28)3)17-30-31(25)21-8-6-20(29)7-9-21/h1,6-9,15,17,22-24,32H,5,10-14,16H2,2-3H3/t22-,23+,24+,26+,27-,28+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_5975 | null | null | C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CCC(=O)C4)[C@@H]3CC[C@@]21C | null | null | 1 | InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17+,18+,19-,20+,21+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_5982 | null | null | C=C(C(=O)COC(=O)c1ccncc1)[C@]1(C)C[C@@H](O)[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@]12CO[C@H](/C=C/C)O2 | null | null | 1 | InChI=1S/C31H37NO7/c1-5-6-26-38-18-31(39-26)23-8-7-21-15-22(33)9-12-29(21,3)27(23)24(34)16-30(31,4)19(2)25(35)17-37-28(36)20-10-13-32-14-11-20/h5-6,10-11,13-15,23-24,26-27,34H,2,7-9,12,16-18H2,1,3-4H3/b6-5+/t23-,24-,26+,27-,29+,30+,31-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_5985 | null | null | C=C1C[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@H]3[C@@H](O)C[C@@]2(C)[C@]1(O)C(=O)CO | null | null | 1 | InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h4-5,9,15-17,19,23,25,27H,1,6-8,10-11H2,2-3H3/t15-,16-,17+,19-,20-,21-,22-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_5986 | null | null | C=C1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@@]2(C)[C@]1(O)C(=O)CO | null | null | 1 | InChI=1S/C22H27FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,15-17,24,26,28H,1,4-5,8,10-11H2,2-3H3/t15-,16-,17+,19-,20-,21-,22-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_5987 | null | null | C=C1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]2(C)[C@]1(O)C(=O)CO | null | null | 1 | InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,15-17,19,23,25,27H,1,4-5,8,10-11H2,2-3H3/t15-,16-,17-,19+,20-,21+,22+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6008 | null | null | C=C[C@H]1O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5(C)[C@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1 | null | null | 1 | InChI=1S/C24H29FO6/c1-4-20-30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,2)23(15,25)17(28)11-22(16,3)24(19,31-20)18(29)12-26/h4,7-9,15-17,19-20,26,28H,1,5-6,10-12H2,2-3H3/t15-,16-,17-,19-,20-,21+,22-,23+,24-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6012 | null | null | CC(=O)CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(Cl)[C@@H](Cl)C[C@@]21C | null | null | 1 | InChI=1S/C23H28Cl2O4/c1-13(26)10-19(28)22(29)9-7-16-17-5-4-14-11-15(27)6-8-20(14,2)23(17,25)18(24)12-21(16,22)3/h6,8,11,16-18,29H,4-5,7,9-10,12H2,1-3H3/t16-,17-,18+,20-,21+,22+,23-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6013 | null | null | CC(=O)CC(=O)[C@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3CC(C#N)=C4C=C(OCCCl)CC[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C | null | null | 1 | InChI=1S/C29H37ClFNO6/c1-16(33)10-22(34)29-24(37-25(2,3)38-29)13-20-21-11-17(15-32)19-12-18(36-9-8-30)6-7-26(19,4)28(21,31)23(35)14-27(20,29)5/h12,20-21,23-24,35H,6-11,13-14H2,1-5H3/t20-,21-,23+,24-,26-,27+,28-,29-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6016 | null | null | CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@H]3[C@H](O)C[C@@]21C | null | null | 1 | InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22+,23+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6017 | [2-[(8r,9r,10s,13s,14r,17r)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate | [2-[(8r,9r,10s,13s,14r,17r)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate | CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3C(=O)C[C@@]21C | 40,467,135 | null | 1 | InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22+,23+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6018 | null | null | CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3C[C@@H](C)C4=CC(=O)C=C[C@@]4(C)[C@@H]3[C@H](O)C[C@@]21C | null | null | 1 | InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23+,24+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6019 | zinc66348754 | [2-[(8s,9r,10s,11r,13s,14s,17r)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate | CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C | 95,171,181 | null | 1 | InChI=1S/C23H29FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h6,8,10,16-18,27,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18+,20-,21-,22-,23-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6020 | zinc118913190 | [2-[(8s,9r,10s,11r,13s,14s,17r)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate | CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C | 54,331,832 | null | 1 | InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18+,20-,21-,22-,23-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6021 | null | null | CC(=O)OCC(=O)[C@@]1(O)[C@@H](OC(C)=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C | null | null | 1 | InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17-,18-,19+,21-,22-,23-,24-,25+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6022 | null | null | CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Br)=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C | null | null | 1 | InChI=1S/C25H29BrF2O7/c1-12(29)34-11-21(33)24(35-13(2)30)6-5-14-15-7-18(27)16-8-19(31)17(26)9-23(16,4)25(15,28)20(32)10-22(14,24)3/h8-9,14-15,18,20,32H,5-7,10-11H2,1-4H3/t14-,15-,18-,20+,22-,23-,24-,25-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6023 | null | null | CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C | null | null | 1 | InChI=1S/C26H32F2O7/c1-13-8-17-18-10-20(27)19-9-16(31)6-7-23(19,4)25(18,28)21(32)11-24(17,5)26(13,35-15(3)30)22(33)12-34-14(2)29/h6-7,9,13,17-18,20-21,32H,8,10-12H2,1-5H3/t13-,17-,18-,20-,21+,23-,24-,25-,26-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6024 | null | null | CC(=O)OCC(=O)[C@@]12N=C(C)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]12C | null | null | 1 | InChI=1S/C25H30FNO6/c1-13-27-25(20(31)12-32-14(2)28)21(33-13)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30H,5-6,10-12H2,1-4H3/t17-,18-,19+,21-,22-,23-,24-,25+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6025 | null | null | CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C | null | null | 1 | InChI=1S/C26H33FO7/c1-13(28)32-12-20(31)26-21(33-23(2,3)34-26)10-16-15-9-18(27)17-8-14(29)6-7-24(17,4)22(15)19(30)11-25(16,26)5/h6-8,15-16,18-19,21-22,30H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,22+,24-,25+,26+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6026 | null | null | CC(=O)OCC(=O)[C@H]1[C@@H](C)C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@]3(Cl)[C@@H](O)C[C@@]21C | null | null | 1 | InChI=1S/C24H30ClFO5/c1-12-7-15-16-9-18(26)17-8-14(28)5-6-23(17,4)24(16,25)20(30)10-22(15,3)21(12)19(29)11-31-13(2)27/h5-6,8,12,15-16,18,20-21,30H,7,9-11H2,1-4H3/t12-,15+,16+,18-,20-,21+,22-,23+,24+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6027 | zinc253586540 | [2-[(8s,9s,10r,11r,13r,14s,17s)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate | CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]21C | 124,909,221 | null | 1 | InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18+,20+,21-,22+,23+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6028 | null | null | CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)C=C[C@@]4(C)[C@H]3C(=O)C[C@]21C | null | null | 1 | InChI=1S/C23H27ClO6/c1-12(25)30-11-19(28)23(29)7-5-15-14-9-17(24)16-8-13(26)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h4,6,8,14-15,17,20,29H,5,7,9-11H2,1-3H3/t14-,15-,17-,20+,21+,22+,23+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6029 | null | null | CC(=O)OCC(=O)[C@]1(O)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@]21C | null | null | 1 | InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19+,21-,22-,23-,24-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6030 | null | null | CC(=O)OCC(=O)[C@]1(O)[C@H](C)C[C@H]2[C@@H]3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C | null | null | 1 | InChI=1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23+,25+,27+,29+,30-,31-,32-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6031 | null | null | CC(=O)OCC(=O)[C@]1(O)[C@H](C)C[C@H]2[C@@H]3CC(F)(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]21C | null | null | 1 | InChI=1S/C24H29F3O6/c1-12-7-15-16-9-22(25,26)17-8-14(29)5-6-20(17,3)23(16,27)18(30)10-21(15,4)24(12,32)19(31)11-33-13(2)28/h5-6,8,12,15-16,18,30,32H,7,9-11H2,1-4H3/t12-,15+,16+,18-,20+,21-,23+,24-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6032 | null | null | CC(=O)OCC(=O)[C@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]21C | null | null | 1 | InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21-,22+,23-,24-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6033 | null | null | CC(=O)OCC(=O)[C@]1(OC(=O)C(C)C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]21C | null | null | 1 | InChI=1S/C28H37FO7/c1-15(2)24(34)36-28(23(33)14-35-17(4)30)16(3)11-21-20-8-7-18-12-19(31)9-10-25(18,5)27(20,29)22(32)13-26(21,28)6/h9-10,12,15-16,20-22,32H,7-8,11,13-14H2,1-6H3/t16-,20+,21+,22-,25+,26-,27+,28-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6034 | null | null | CC(=O)OCC(=O)[C@]1(OC(=O)c2ccco2)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]21C | null | null | 1 | InChI=1S/C29H33FO8/c1-16-12-21-20-8-7-18-13-19(32)9-10-26(18,3)28(20,30)23(33)14-27(21,4)29(16,24(34)15-37-17(2)31)38-25(35)22-6-5-11-36-22/h5-6,9-11,13,16,20-21,23,33H,7-8,12,14-15H2,1-4H3/t16-,20+,21+,23-,26+,27-,28+,29-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6035 | null | null | CC(=O)OCC(=O)[C@]12N=C(C)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C | null | null | 1 | InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19-,21-,22+,23-,24+,25-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6036 | null | null | CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]12C | null | null | 1 | InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19+,21+,23-,24-,25-,26-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6037 | [2-[(1r,2r,4s,8r,9s,11s,12s,13s)-16-(2-chloroethoxy)-12-fluoro-19-formyl-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate | [2-[(1r,2r,4s,8r,9s,11s,12s,13s)-16-(2-chloroethoxy)-12-fluoro-19-formyl-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate | CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@H]1C[C@@H]1[C@H]3CC(C=O)=C4C=C(OCCCl)CC[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]12C | 125,125,237 | null | 1 | InChI=1S/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20-,21-,22+,24+,26+,27+,28-,29+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6038 | null | null | CC(=O)OCC(=O)[C@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@]12C | null | null | 1 | InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24+,25+,27+,28-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6048 | null | null | CC(=O)O[C@@H](C)C(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C | null | null | 1 | InChI=1S/C24H31FO6/c1-13(31-14(2)26)20(29)23(30)10-8-17-18-6-5-15-11-16(27)7-9-21(15,3)24(18,25)19(28)12-22(17,23)4/h7,9,11,13,17-19,28,30H,5-6,8,10,12H2,1-4H3/t13-,17+,18+,19-,21+,22-,23-,24+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6052 | null | null | CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H](CC[C@H]4[C@@H](C)CCCC(C)C)[C@@H]3C[C@H](Br)[C@@]2(Br)C1 | null | null | 1 | InChI=1S/C29H48Br2O2/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(30)29(31)17-21(33-20(4)32)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,21-26H,7-17H2,1-6H3/t19-,21-,22-,23-,24-,25+,26-,27-,28+,29-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6054 | hms3652d17 | [(6s,8s,9r,10s,11r,13s,14s,17r)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate | CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C | 129,010,271 | null | 1 | InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20+,21-,22-,23-,24-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6057 | null | null | CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@]21C | null | null | 1 | InChI=1S/C25H36O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h4,17-21H,5-14H2,1-3H3,(H,27,28)/t17-,18+,19+,20-,21-,24+,25+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6058 | null | null | CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@H](O)CC[C@@]4(C)[C@@H]3C(=O)C[C@]21C | null | null | 1 | InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14-,15-,16+,17-,19+,20-,21+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6059 | null | null | CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C | null | null | 1 | InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17-,18-,19+,20-,21-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6060 | null | null | CC(=O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@@]4(C)[C@H]3[C@@H](O)C[C@@]12C | null | null | 1 | InChI=1S/C22H30O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h7-8,10,12,15-17,19-20,25H,5-6,9,11H2,1-4H3/t12-,15-,16-,17-,19-,20+,21+,22-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6061 | (8r,9r,10s,11r,13s,14r,17r)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-one | (8r,9r,10s,11r,13s,14r,17r)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-one | CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@H]3[C@H](O)C[C@@]21C | 29,926,695 | null | 1 | InChI=1S/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h6,8,10,15-18,24-25H,4-5,7,9,11H2,1-3H3/t15-,16-,17-,18+,19-,20+,21+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6062 | zinc25547986 | (6s,8s,9r,10s,11r,13s,14s,17r)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one | CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C | 92,835,980 | null | 1 | InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18+,19-,20-,21-,22-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6063 | null | null | CC(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@@](C)(O)CC[C@@]4(C)[C@H]3CC[C@]12C | null | null | 1 | InChI=1S/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3/t15-,16-,17-,18-,19+,20+,21-,22-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6064 | zinc118934164 | 1-[(1s,2r,5r,7r,8s,10s,11s,14s,15s)-8-hydroxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone | CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C | 99,575,158 | null | 1 | InChI=1S/C21H32O2/c1-12(22)15-4-5-16-14-10-18(23)21-11-13(21)6-9-20(21,3)17(14)7-8-19(15,16)2/h13-18,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17+,18+,19-,20-,21+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6068 | null | null | CC(=O)[C@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]21C | null | null | 1 | InChI=1S/C22H29FO4/c1-12-9-17-16-6-5-14-10-15(25)7-8-19(14,3)21(16,23)18(26)11-20(17,4)22(12,27)13(2)24/h7-8,10,12,16-18,26-27H,5-6,9,11H2,1-4H3/t12-,16+,17+,18-,19+,20-,21+,22-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6069 | null | null | CC(=O)[C@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C | null | null | 1 | InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19-,20-,21+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6070 | null | null | CC(=O)[C@]12OC(C)(C)O[C@H]1C[C@@H]1[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@@]12C | null | null | 1 | InChI=1S/C24H34O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h12,17-20H,6-11,13H2,1-5H3/t17-,18-,19+,20-,22+,23-,24-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6071 | null | null | CC(=O)[C@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]12C | null | null | 1 | InChI=1S/C24H31FO5/c1-13(26)24-19(29-20(2,3)30-24)11-17-16-7-6-14-10-15(27)8-9-21(14,4)23(16,25)18(28)12-22(17,24)5/h8-10,16-19,28H,6-7,11-12H2,1-5H3/t16-,17-,18+,19-,21-,22-,23-,24-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6075 | null | null | CC(C)(C)C(=O)SCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@@H](O)C[C@]21C | null | null | 1 | InChI=1S/C26H38O5S/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h12,17-19,21,28,31H,6-11,13-14H2,1-5H3/t17-,18-,19-,21+,24+,25+,26+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6076 | null | null | CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@H]3[C@H](O)C[C@@]21C | null | null | 1 | InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26+,27+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6077 | null | null | CC(C)(C)CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@H]1C[C@@H]1[C@H]3CC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@@]12C | null | null | 1 | InChI=1S/C29H39FO7/c1-24(2,3)14-23(34)35-15-21(33)29-22(36-25(4,5)37-29)12-18-19-11-16-10-17(31)8-9-26(16,6)28(19,30)20(32)13-27(18,29)7/h8-10,18-20,22,32H,11-15H2,1-7H3/t18-,19-,20+,22+,26-,27+,28-,29+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6092 | null | null | CC(C)C(=O)OCC(=O)[C@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@@H]1[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@H]3[C@@H](O)C[C@]12C | null | null | 1 | InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24+,26-,27-,29-,30-,31-,32+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6113 | null | null | CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@@]5(C)[C@H]4[C@@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1 | null | null | 1 | InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22+,23+,24+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6115 | null | null | CC1(C)O[C@H]2C[C@@H]3[C@H]4CC5=CC(=O)C=C[C@@]5(C)[C@]4(F)[C@H](O)C[C@]3(C)[C@@]2(C(=O)COC(=O)c2cc3ccccc3o2)O1 | null | null | 1 | InChI=1S/C32H33FO8/c1-28(2)40-26-14-20-21-13-18-12-19(34)9-10-29(18,3)31(21,33)24(35)15-30(20,4)32(26,41-28)25(36)16-38-27(37)23-11-17-7-5-6-8-22(17)39-23/h5-12,20-21,24,26,35H,13-16H2,1-4H3/t20-,21-,24-,26+,29-,30+,31-,32+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6116 | null | null | CC1(C)O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@@]5(C)[C@]4(F)[C@@H](O)C[C@@]3(C)[C@@]2(C(=O)CO)O1 | null | null | 1 | InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17+,19+,21-,22-,23-,24+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6117 | null | null | CC1(C)O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1 | null | null | 1 | InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22+,23+,24+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6118 | null | null | CC1(C)O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CCl)O1 | null | null | 1 | InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17+,19+,21-,22+,23-,24+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6119 | null | null | CC1(C)O[C@H]2C[C@@H]3[C@H]4CC[C@@H]5CC(=O)CC[C@@]5(C)[C@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1 | null | null | 1 | InChI=1S/C24H35FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h13,15-17,19,26,28H,5-12H2,1-4H3/t13-,15-,16-,17+,19+,21-,22+,23-,24+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6120 | null | null | CC1(C)O[C@H]2C[C@@H]3[C@H]4C[C@@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@@]3(C)[C@@]2(C(=O)CO)O1 | null | null | 1 | InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21+,22-,23+,24+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6121 | null | null | CC1(C)O[C@H]2C[C@@H]3[C@H]4C[C@@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@@]3(C)[C@]2(C(=O)COC(=O)C2CC2)O1 | null | null | 1 | InChI=1S/C28H34F2O7/c1-24(2)36-22-11-16-17-10-19(29)18-9-15(31)7-8-25(18,3)27(17,30)20(32)12-26(16,4)28(22,37-24)21(33)13-35-23(34)14-5-6-14/h7-9,14,16-17,19-20,22,32H,5-6,10-13H2,1-4H3/t16-,17-,19-,20-,22+,25+,26-,27+,28-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6122 | null | null | CC1(C)O[C@H]2C[C@@H]3[C@H]4C[C@@H](F)C5=CC(=O)CC[C@]5(C)[C@@H]4[C@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1 | null | null | 1 | InChI=1S/C24H33FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h7,13-14,16-17,19-20,26,28H,5-6,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22+,23+,24+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6123 | null | null | CC1(C)O[C@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@@]5(C)[C@]4(Cl)[C@@H](Cl)C[C@@]3(C)[C@@]2(C(=O)CCl)O1 | null | null | 1 | InChI=1S/C24H28Cl3FO4/c1-20(2)31-19-9-13-14-8-16(28)15-7-12(29)5-6-21(15,3)23(14,27)17(26)10-22(13,4)24(19,32-20)18(30)11-25/h5-7,13-14,16-17,19H,8-11H2,1-4H3/t13-,14-,16+,17+,19+,21-,22-,23-,24+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6124 | null | null | CC1(C)O[C@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@@]5(C)[C@]4(Cl)[C@@H](Cl)C[C@@]3(C)[C@@]2(C(=O)CF)O1 | null | null | 1 | InChI=1S/C24H28Cl2F2O4/c1-20(2)31-19-9-13-14-8-16(28)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19H,8-11H2,1-4H3/t13-,14-,16+,17+,19+,21-,22-,23-,24+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6125 | null | null | CC1(C)O[C@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@@]5(C)[C@]4(Cl)[C@@H](Cl)C[C@@]3(C)[C@@]2(C(=O)CO)O1 | null | null | 1 | InChI=1S/C24H29Cl2FO5/c1-20(2)31-19-9-13-14-8-16(27)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-28/h5-7,13-14,16-17,19,28H,8-11H2,1-4H3/t13-,14-,16+,17+,19+,21-,22-,23-,24+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6166 | null | null | CC1=C[C@@H]2[C@@H]([C@@H](O)C[C@]3(C)[C@H]2C[C@@H](C)[C@@]3(O)C(=O)COC(=O)c2cccc(S(=O)(=O)O)c2)[C@]2(C)Cc3cnn(-c4ccccc4)c3C=C12 | null | null | 1 | InChI=1S/C37H40N2O8S/c1-21-13-27-29-14-22(2)37(43,32(41)20-47-34(42)23-9-8-12-26(15-23)48(44,45)46)36(29,4)18-31(40)33(27)35(3)17-24-19-38-39(30(24)16-28(21)35)25-10-6-5-7-11-25/h5-13,15-16,19,22,27,29,31,33,40,43H,14,17-18,20H2,1-4H3,(H,44,45,46)/t22-,27+,29+,31+,33+,35-,36-,37-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6170 | betamethasone dipropionate ep impurity e | [2-[(8s,9r,10s,11s,13r,14s,16s,17r)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate | CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]21C | 12,790,156 | null | 1 | InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26+,27-,28-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6171 | null | null | CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C | null | null | 1 | InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21+,25-,26+,27-,28+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6172 | null | null | CCC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@]12C | null | null | 1 | InChI=1S/C27H34F2O7/c1-6-22(33)34-13-20(32)27-21(35-23(2,3)36-27)11-15-16-10-18(28)17-9-14(30)7-8-24(17,4)26(16,29)19(31)12-25(15,27)5/h7-9,15-16,18-19,21,31H,6,10-13H2,1-5H3/t15-,16-,18-,19+,21-,24-,25-,26-,27-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6173 | null | null | CCC(=O)OCC(=O)[C@]1(OC(=O)CC)[C@@H](C)C[C@@H]2[C@@H]3[C@H]([C@@H](O)C[C@]21C)[C@]1(C)C=CC(=O)C=C1C[C@@H]3Cl | null | null | 1 | InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20-,24-,25-,26+,27+,28+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6176 | null | null | CCC(=O)O[C@@]1(C(=O)CCl)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@]21C | null | null | 1 | InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17+,18+,19-,22+,23+,24+,25+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6177 | null | null | CCC(=O)O[C@@]1(C(=O)COC(C)=O)CC[C@@H]2[C@H]3C[C@@H](C)C4=CC(=O)C=C[C@@]4(C)[C@H]3[C@@H](O)C[C@]21C | null | null | 1 | InChI=1S/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3/t15-,18-,19-,21+,24-,25-,26-,27-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6178 | null | null | CCC(=O)O[C@@]1(C(=O)SC)[C@@H](C)C[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@]21C | null | null | 1 | InChI=1S/C25H32F2O5S/c1-6-20(30)32-25(21(31)33-5)13(2)9-15-16-11-18(26)17-10-14(28)7-8-22(17,3)24(16,27)19(29)12-23(15,25)4/h7-8,10,13,15-16,18-19,29H,6,9,11-12H2,1-5H3/t13-,15+,16+,18+,19-,22+,23+,24+,25+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6179 | null | null | CCC(=O)O[C@@]1(C(=O)SCCl)[C@@H](C)C[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@]21C | null | null | 1 | InChI=1S/C25H31ClF2O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19-,22+,23+,24+,25+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6180 | null | null | CCC(=O)O[C@@]1(C(=O)SCF)[C@@H](C)C[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@]21C | null | null | 1 | InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19-,22+,23+,24+,25+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6184 | null | null | CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C | null | null | 1 | InChI=1S/C26H36O7/c1-5-22(31)33-26(21(30)14-32-15(2)27)11-9-19-18-7-6-16-12-17(28)8-10-24(16,3)23(18)20(29)13-25(19,26)4/h12,18-20,23,29H,5-11,13-14H2,1-4H3/t18-,19-,20+,23-,24-,25-,26-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6185 | null | null | CCC(=O)O[C@]1(C(=O)COC)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C | null | null | 1 | InChI=1S/C26H35FO6/c1-6-22(31)33-26(21(30)14-32-5)15(2)11-19-18-8-7-16-12-17(28)9-10-23(16,3)25(18,27)20(29)13-24(19,26)4/h9-10,12,15,18-20,29H,6-8,11,13-14H2,1-5H3/t15-,18-,19-,20+,23-,24+,25-,26+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6186 | null | null | CCC(=O)[C@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@H]3[C@@H](O)C[C@]21C | null | null | 1 | InChI=1S/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3/t14-,17+,18+,19+,21-,22-,23-,24+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6187 | null | null | CCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]21C | null | null | 1 | InChI=1S/C22H32O4/c1-4-18(25)22(26)10-8-16-15-6-5-13-11-14(23)7-9-20(13,2)19(15)17(24)12-21(16,22)3/h11,15-17,19,24,26H,4-10,12H2,1-3H3/t15-,16-,17+,19+,20-,21+,22+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6191 | null | null | CCC1(CC)O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@@]5(C)[C@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1 | null | null | 1 | InChI=1S/C26H35FO6/c1-5-24(6-2)32-21-12-18-17-8-7-15-11-16(29)9-10-22(15,3)25(17,27)19(30)13-23(18,4)26(21,33-24)20(31)14-28/h9-11,17-19,21,28,30H,5-8,12-14H2,1-4H3/t17-,18-,19+,21+,22-,23+,25-,26+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6193 | null | null | CCCC(=O)OCC(=O)[C@]1(OC(=O)CCC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](Cl)C[C@]21C | null | null | 1 | InChI=1S/C30H40Cl2O6/c1-6-8-25(35)37-17-24(34)30(38-26(36)9-7-2)18(3)14-22-21-11-10-19-15-20(33)12-13-27(19,4)29(21,32)23(31)16-28(22,30)5/h12-13,15,18,21-23H,6-11,14,16-17H2,1-5H3/t18-,21-,22-,23+,27-,28+,29-,30+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6194 | null | null | CCCC(=O)O[C@@]1(C(=O)CO)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@@H](O)C[C@]21C | null | null | 1 | InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19+,22-,23-,24-,25-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6195 | [(8r,9r,10r,11s,13r,14r,17s)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-propanoyloxyacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl] butanoate | [(8r,9r,10r,11s,13r,14r,17s)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-propanoyloxyacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl] butanoate | CCCC(=O)O[C@@]1(C(=O)COC(=O)CC)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C | 125,038,333 | null | 1 | InChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21+,25+,26+,27-,28-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6196 | null | null | CCCC(=O)O[C@@]1(C(=O)COC(C)=O)CC[C@@H]2[C@H]3C[C@@H](C)C4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C | null | null | 1 | InChI=1S/C28H40O7/c1-6-7-24(33)35-28(23(32)15-34-17(3)29)11-9-20-19-12-16(2)21-13-18(30)8-10-26(21,4)25(19)22(31)14-27(20,28)5/h13,16,19-20,22,25,31H,6-12,14-15H2,1-5H3/t16-,19-,20-,22+,25+,26-,27-,28-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
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