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_6197 | null | null | CCCC(=O)O[C@@]1(C(=O)COC(C)=O)CC[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/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21+,24-,25-,26-,27-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6198 | null | null | CCCC(=O)O[C@@]1(C(=O)COC(C)=O)[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 | null | null | 1 | InChI=1S/C28H37ClO7/c1-6-7-24(34)36-28(23(33)15-35-17(3)30)16(2)12-21-20-9-8-18-13-19(31)10-11-25(18,4)27(20,29)22(32)14-26(21,28)5/h10-11,13,16,20-22,32H,6-9,12,14-15H2,1-5H3/t16-,20-,21-,22+,25-,26+,27-,28+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6199 | null | null | CCCC(=O)O[C@@]1(C(C)=O)CCC[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/C26H36O5/c1-5-7-22(30)31-26(16(2)27)12-6-8-20-19-10-9-17-14-18(28)11-13-24(17,3)23(19)21(29)15-25(20,26)4/h11,13-14,19-21,23,29H,5-10,12,15H2,1-4H3/t19-,20-,21+,23+,24-,25-,26-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6200 | null | null | CCCC(=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(=O)C[C@@]21C | null | null | 1 | InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18+,19+,23+,24-,25+,26-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6201 | null | null | CCCCC(=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/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18-,19-,20+,23+,24-,25-,26-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6202 | null | null | CCCCC(=O)O[C@@]1(C(=O)CO)CC[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/C26H35FO6/c1-4-5-6-22(32)33-26(21(31)14-28)10-8-17-16-12-19(27)18-11-15(29)7-9-24(18,2)23(16)20(30)13-25(17,26)3/h7,9,11,16-17,19-20,23,28,30H,4-6,8,10,12-14H2,1-3H3/t16-,17-,19-,20+,23-,24-,25+,26+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6203 | null | null | CCCCC(=O)O[C@]1(C(=O)CO)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/C26H36O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h9,11,13,18-20,23,27,29H,4-8,10,12,14-15H2,1-3H3/t18-,19-,20+,23+,24-,25+,26-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6204 | zinc58482484 | [(8s,9r,10s,11r,13s,14s,16r,17r)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate | CCCCC(=O)O[C@]1(C(=O)CO)[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 | 94,826,422 | null | 1 | InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19+,20+,21-,24+,25+,26+,27+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6207 | null | null | CCCCCC(=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@H]3[C@@H](O)C[C@]21C | null | null | 1 | InChI=1S/C28H39FO5/c1-5-6-7-8-24(33)34-15-23(32)25-16(2)11-19-18-13-21(29)20-12-17(30)9-10-27(20,3)26(18)22(31)14-28(19,25)4/h9-10,12,16,18-19,21-22,25-26,31H,5-8,11,13-15H2,1-4H3/t16-,18-,19-,21-,22+,25+,26-,27-,28-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6209 | null | null | CCCCCCCCCCCCCCCCCC(=O)OCC(=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/C41H64O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(45)49-29-37(46)48-28-35(44)41(47)25-23-33-32-21-20-30-26-31(42)22-24-39(30,2)38(32)34(43)27-40(33,41)3/h22,24,26,32-34,38,43,47H,4-21,23,25,27-29H2,1-3H3/t32-,33-,34-,38+,39+,40+,41+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6218 | null | null | CCCCOC(=O)C(=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@@H]3[C@H](O)C[C@@]21C | null | null | 1 | InChI=1S/C26H35FO5/c1-5-6-9-32-24(31)23(30)21-14(2)10-17-16-12-19(27)18-11-15(28)7-8-25(18,3)22(16)20(29)13-26(17,21)4/h7-8,11,14,16-17,19-22,29H,5-6,9-10,12-13H2,1-4H3/t14-,16-,17-,19-,20+,21+,22-,25-,26-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6227 | null | null | CCC[C@@H]1O[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)O[C@H](C)OC(=O)OCC)O1 | null | null | 1 | InChI=1S/C29H38F2O9/c1-6-8-23-39-22-13-17-18-12-20(30)19-11-16(32)9-10-26(19,4)28(18,31)21(33)14-27(17,5)29(22,40-23)24(34)37-15(3)38-25(35)36-7-2/h9-11,15,17-18,20-23,33H,6-8,12-14H2,1-5H3/t15-,17+,18+,20+,21-,22+,23+,26-,27+,28-,29-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6236 | null | null | CCC[C@H]1O[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/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24+,25+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6237 | null | null | CCC[C@H]1O[C@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=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/C25H34F2O6/c1-4-5-21-32-20-10-14-15-9-17(26)16-8-13(29)6-7-22(16,2)24(15,27)18(30)11-23(14,3)25(20,33-21)19(31)12-28/h8,14-15,17-18,20-21,28,30H,4-7,9-12H2,1-3H3/t14-,15-,17-,18+,20-,21-,22-,23-,24-,25-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6245 | null | null | CCN(CC)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/C27H39NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h9,11,13,19-21,24,30,33H,5-8,10,12,14-16H2,1-4H3/t19-,20-,21+,24+,25+,26-,27-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6246 | null | null | CCN(CC)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 | null | null | 1 | InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25+,26+,27+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6268 | [2-[(8r,9r,10r,11r,13s,14r,17s)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate | [2-[(8r,9r,10r,11r,13s,14r,17s)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate | CCOC(=O)O[C@@]1(C(=O)COC(=O)CC)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C | 124,762,054 | null | 1 | InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3/t18-,19-,20-,23+,25+,26+,27-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6270 | null | null | CCOC(=O)O[C@]1(C(=O)OCCl)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/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,19+,22+,23+,24+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6277 | null | null | CCO[C@H]1C[C@]2(C)[C@H](CC[C@H]3[C@@H]2[C@H](N(C)C)C[C@]2(C)[C@@H]3CC[C@H]2C(C)=O)C[C@@H]1O | null | null | 1 | InChI=1S/C25H43NO3/c1-7-29-22-14-24(3)16(12-21(22)28)8-9-17-19-11-10-18(15(2)27)25(19,4)13-20(23(17)24)26(5)6/h16-23,28H,7-14H2,1-6H3/t16-,17-,18+,19-,20-,21+,22+,23-,24-,25+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6283 | null | null | CCS[C@@]1(SC)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/C22H31FO2S2/c1-5-27-21(26-4)11-9-16-17-7-6-14-12-15(24)8-10-19(14,2)22(17,23)18(25)13-20(16,21)3/h8,10,12,16-18,25H,5-7,9,11,13H2,1-4H3/t16-,17-,18+,19-,20-,21+,22-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6390 | null | null | CN1CCN(CC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@@]32C)CC1 | null | null | 1 | InChI=1S/C26H38N2O4/c1-24-8-6-18(29)14-17(24)4-5-19-20-7-9-26(32,25(20,2)15-21(30)23(19)24)22(31)16-28-12-10-27(3)11-13-28/h6,8,14,19-21,23,30,32H,4-5,7,9-13,15-16H2,1-3H3/t19-,20-,21+,23-,24-,25-,26-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6473 | null | null | COC(OC)C(=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/C26H34F2O7/c1-22(2)34-19-11-14-15-10-17(27)16-9-13(29)7-8-23(16,3)25(15,28)18(30)12-24(14,4)26(19,35-22)20(31)21(32-5)33-6/h7-9,14-15,17-19,21,30H,10-12H2,1-6H3/t14-,15-,17-,18-,19+,23+,24+,25+,26-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6552 | null | null | CSC(=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/C22H29FO4S/c1-12-9-16-15-6-5-13-10-14(24)7-8-19(13,2)21(15,23)17(25)11-20(16,3)22(12,27)18(26)28-4/h7-8,10,12,15-17,25,27H,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_6553 | null | null | CSC(=O)[C@]1(OC(C)=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/C24H31FO5S/c1-13-10-18-17-7-6-15-11-16(27)8-9-21(15,3)23(17,25)19(28)12-22(18,4)24(13,20(29)31-5)30-14(2)26/h8-9,11,13,17-19,28H,6-7,10,12H2,1-5H3/t13-,17+,18+,19-,21+,22+,23+,24+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6557 | null | null | C[C@@H](CNC(=O)c1ccccc1)C(=O)OCC(=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/C35H42FNO8/c1-20(18-37-29(41)21-9-7-6-8-10-21)30(42)43-19-27(40)35-28(44-31(2,3)45-35)16-25-24-12-11-22-15-23(38)13-14-32(22,4)34(24,36)26(39)17-33(25,35)5/h6-10,13-15,20,24-26,28,39H,11-12,16-19H2,1-5H3,(H,37,41)/t20-,24+,25+,26+,28+,32-,33+,34-,35+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6566 | null | null | C[C@@H]1C[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(C)C(=O)CO | null | null | 1 | InChI=1S/C23H31FO4/c1-13-9-17-16-6-5-14-10-15(26)7-8-20(14,2)23(16,24)18(27)11-21(17,3)22(13,4)19(28)12-25/h7-8,10,13,16-18,25,27H,5-6,9,11-12H2,1-4H3/t13-,16-,17-,18+,20-,21-,22+,23-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6567 | null | null | C[C@@H]1C[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@@]2(C)[C@@H]1C(=O)CO | null | null | 1 | InChI=1S/C22H29FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7,11,13-14,16-17,19-20,24,26H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17+,19+,20-,21-,22-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6568 | null | null | C[C@@H]1C[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@@]2(C)[C@@H]1C(=O)CO | null | null | 1 | InChI=1S/C22H28F2O4/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-21(15,3)22(14,24)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13-,14-,16-,18+,19+,20-,21-,22-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6569 | null | null | C[C@@H]1C[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@@]2(C)[C@]1(O)C(=O)SCF | null | null | 1 | InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17+,19-,20-,21-,22-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6570 | null | null | C[C@@H]1C[C@H]2[C@@H]([C@H](O)C[C@@]3(C)[C@@H]2CC[C@]3(O)C(=O)CO)[C@]2(C)C=CC(=O)C=C12 | null | null | 1 | InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21+,22+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6571 | null | null | C[C@@H]1C[C@H]2[C@@H]3CC(F)(F)C4=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/C22H27F3O5/c1-11-6-13-14-8-20(23,24)15-7-12(27)4-5-18(15,2)21(14,25)16(28)9-19(13,3)22(11,30)17(29)10-26/h4-5,7,11,13-14,16,26,28,30H,6,8-10H2,1-3H3/t11-,13+,14+,16-,18+,19+,21+,22+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6572 | null | null | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl | null | null | 1 | InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25-,26+,27+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6573 | null | null | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](O)C[C@@]2(C)[C@]1(O)C(=O)CO | null | null | 1 | InChI=1S/C22H29ClO5/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/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17-,19+,20-,21+,22-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6574 | (8s,9r,10s,11r,13s,14s,16r,17s)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthren-3-one | (8s,9r,10s,11r,13s,14s,16r,17s)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthren-3-one | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@H]1C(=O)CO | 93,022,877 | null | 1 | InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18-,19-,20+,21+,22+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6575 | null | null | C[C@@H]1C[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](F)C[C@@]2(C)[C@@H]1C(=O)CO | null | null | 1 | InChI=1S/C22H27ClF2O3/c1-11-6-13-14-8-16(24)15-7-12(27)4-5-21(15,3)22(14,23)18(25)9-20(13,2)19(11)17(28)10-26/h4-5,7,11,13-14,16,18-19,26H,6,8-10H2,1-3H3/t11-,13+,14+,16-,18-,19+,20-,21+,22+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6576 | null | null | C[C@@H]1C[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@@]2(C)[C@]1(O)C(=O)CO | null | null | 1 | InChI=1S/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20+,21-,22-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6577 | null | null | C[C@@H]1C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]2(C)[C@]1(O)C(=O)CO)[C@@]1(C)C=CC(=O)C=C1C[C@@H]3Cl | null | null | 1 | InChI=1S/C22H29ClO5/c1-11-6-14-18-15(23)8-12-7-13(25)4-5-20(12,2)19(18)16(26)9-21(14,3)22(11,28)17(27)10-24/h4-5,7,11,14-16,18-19,24,26,28H,6,8-10H2,1-3H3/t11-,14+,15+,16+,18-,19+,20+,21-,22-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6590 | null | null | C[C@@]12C=CC(=O)C=C1CC[C@@H]1[C@H]3CC[C@@](O)(C(=O)CO)[C@]3(C)C[C@H](O)[C@]12F | null | null | 1 | InChI=1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16+,18-,19-,20-,21-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6591 | null | null | C[C@@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H]4Cc5ccccc5C[C@]4(C(=O)CO)[C@]3(C)C[C@H](O)[C@]12F | null | null | 1 | InChI=1S/C29H33FO4/c1-26-10-9-21(32)12-19(26)7-8-22-23-13-20-11-17-5-3-4-6-18(17)14-28(20,25(34)16-31)27(23,2)15-24(33)29(22,26)30/h3-6,9-10,12,20,22-24,31,33H,7-8,11,13-16H2,1-2H3/t20-,22-,23-,24-,26+,27+,28-,29+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6592 | null | null | C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O | null | null | 1 | InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24+,25+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6593 | null | null | C[C@@]12C=CC(=O)C=C1[C@@H](Cl)C[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)CO | null | null | 1 | InChI=1S/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15,18,23,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,18+,19+,20+,21+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6594 | null | null | C[C@@]12C=CC(=O)C=C1[C@H](F)C[C@H]1[C@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO | null | null | 1 | InChI=1S/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16+,18+,19-,20-,21-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6595 | null | null | C[C@@]12C=CC(=O)[C@H]1C(=O)CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO | null | null | 1 | InChI=1S/C21H28O6/c1-19-7-6-14(24)18(19)13(23)4-3-11-12-5-8-21(27,16(26)10-22)20(12,2)9-15(25)17(11)19/h6-7,11-12,15,17-18,22,25,27H,3-5,8-10H2,1-2H3/t11-,12+,15+,17+,18-,19+,20+,21+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6596 | null | null | C[C@@]12CC(=O)[C@@H]3[C@H](CC[C@@H]4C[C@H](O)CC[C@]43C)[C@H]1CC[C@@H]2C(=O)CO | null | null | 1 | InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,19+,20-,21-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6598 | null | null | C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)CO | null | null | 1 | InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19+,20+,21+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6599 | 10.alpha.-testosterone | (8r,9s,10s,13s,14s,17s)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]43C)[C@@H]1CC[C@@H]2O | 12,304,595 | null | 1 | InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18+,19-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6600 | null | null | C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CC[C@@](O)(C(=O)CO)[C@]3(C)C[C@H](O)[C@]12F | null | null | 1 | InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16+,18-,19-,20-,21-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6601 | null | null | C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 | null | null | 1 | InChI=1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3/t21-,22-,23+,26+,27-,28+,29+/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6602 | null | null | C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H]2C[C@@]3([C@@H](C(=O)CO)CC[C@H]13)[C@@H](O)O2 | null | null | 0 | InChI=1S/C21H28O5/c1-20-7-6-12(23)8-11(20)2-3-13-14-4-5-15(16(24)10-22)21(14)9-17(18(13)20)26-19(21)25/h8,13-15,17-19,22,25H,2-7,9-10H2,1H3/t13-,14-,15-,17+,18+,19+,20-,21-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6622 | null | null | C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@]3(C)[C@H]2CC[C@@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12 | null | null | 1 | InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24-,25+,26+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6623 | null | null | C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl | null | null | 1 | InChI=1S/C22H26ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-16,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,19+,20-,21+,22-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6624 | null | null | C[C@H]1C[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)CCl | null | null | 1 | InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17-,19+,20-,21+,22-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6625 | null | null | C[C@H]1C[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(OC(=O)c1ccccc1)C(=O)CO | null | null | 1 | InChI=1S/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(32)11-12-26(19,2)28(21,30)23(33)15-27(22,3)29(17,24(34)16-31)36-25(35)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,31,33H,9-10,13,15-16H2,1-3H3/t17-,21+,22+,23-,26+,27-,28+,29-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6626 | zinc40476855 | (8r,9r,10r,13s,14r,16s,17r)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione | C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO | 124,422,931 | 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/h6-7,9,12,15-16,19,23,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,19-,20-,21-,22-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6627 | null | null | C[C@H]1C[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)C(Cl)=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/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23)7-19(13,2)21(12,25)17(28)8-20(11,3)22(10,30)18(29)9-26/h6-7,10-12,15,17,26,28,30H,4-5,8-9H2,1-3H3/t10-,11+,12+,15+,17-,19+,20-,21+,22-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6628 | null | null | C[C@H]1C[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@@]2(C)[C@]1(O)C(=O)CCl | null | null | 1 | InChI=1S/C22H27ClF2O4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17-,19+,20+,21+,22+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6629 | null | null | C[C@H]1C[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@]2(C)[C@@]1(O)C(=O)CO | null | null | 1 | InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17-,19+,20-,21+,22-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6630 | null | null | C[C@H]1C[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@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C | null | null | 1 | InChI=1S/C27H36F2O6/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,19-20,31,34H,9,11-13H2,1-6H3/t14-,16+,17+,19+,20-,24+,25-,26+,27-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6631 | null | null | C[C@H]1C[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@]2(C)[C@H]1C(=O)CO | null | null | 1 | InChI=1S/C22H28ClFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,23)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13+,14+,16-,18-,19+,20-,21+,22+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6632 | null | null | C[C@H]1C[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@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C | null | null | 1 | InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19-,21-,22+,25-,26+,27+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6633 | null | null | C[C@H]1C[C@@H]2[C@@H]([C@H](O)C[C@@]3(C)[C@H](C(=O)O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12 | null | null | 1 | InChI=1S/C21H30O4/c1-11-8-13-14-4-5-15(19(24)25)21(14,3)10-17(23)18(13)20(2)7-6-12(22)9-16(11)20/h9,11,13-15,17-18,23H,4-8,10H2,1-3H3,(H,24,25)/t11-,13-,14-,15-,17+,18-,20-,21+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6634 | null | null | C[C@H]1C[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@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C | null | null | 1 | InChI=1S/C27H36F2O5/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-26(18,6)27(17,29)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16-,17-,19-,21+,22+,25-,26-,27-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6642 | null | null | C[C@]1(c2ccccc2)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/C29H33FO6/c1-25-12-11-19(32)13-18(25)9-10-20-21-14-24-29(23(34)16-31,26(21,2)15-22(33)28(20,25)30)36-27(3,35-24)17-7-5-4-6-8-17/h4-8,11-13,20-22,24,31,33H,9-10,14-16H2,1-3H3/t20-,21-,22+,24+,25-,26+,27-,28-,29+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6643 | null | null | C[C@]12C=CC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)CO | null | null | 1 | InChI=1S/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7-8,12-13,16,18,23,25,27H,4,6,9-10H2,1-2H3/t12-,13-,16-,18+,19-,20+,21+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6644 | null | null | C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)CO | null | null | 1 | InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20+,21+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6645 | null | null | C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)CO | null | null | 1 | InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20+,21+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6646 | null | null | C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)CO)[C@]3(C)C[C@@H](Cl)[C@@]12Cl | null | null | 1 | InChI=1S/C21H26Cl2O4/c1-18-7-5-13(25)9-12(18)3-4-15-14-6-8-20(27,17(26)11-24)19(14,2)10-16(22)21(15,18)23/h5,7,9,14-16,24,27H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16+,18-,19+,20+,21-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6647 | null | null | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)CO | null | null | 1 | InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20-,21-/m1/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6648 | null | null | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C=O)[C@@H](C(=O)CO)CC[C@H]12 | null | null | 0 | InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15+,16+,17-,19+,20-,21-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6649 | null | null | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)O | null | null | 1 | InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18+,22+,23-,24+,25+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6650 | null | null | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)CS | null | null | 1 | InChI=1S/C21H30O4S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-26)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25-26H,3-8,10-11H2,1-2H3/t14-,15-,16+,18+,19-,20+,21+/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6652 | zinc3881869 | (8r,9r,13s,14s,17r)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol | C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O | 11,869,602 | null | 0 | InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15+,16-,17+,18-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6653 | zinc37263687 | (8s,9r,10s,11r,13s,14s,16s,17s)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one | C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@@H](O)[C@@]12F | 93,289,042 | null | 1 | InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15-,16+,18-,19-,20-,21-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6654 | (6s,8s,9r,10s,11r,13s,14s,16s,17s)-6,9-difluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one | (6s,8s,9r,10s,11r,13s,14s,16s,17s)-6,9-difluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one | C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@@H](O)[C@@]12F | 139,025,299 | null | 1 | InChI=1S/C21H26F2O6/c1-18-4-3-10(25)5-13(18)14(22)6-12-11-7-15(26)21(29,17(28)9-24)19(11,2)8-16(27)20(12,18)23/h3-5,11-12,14-16,24,26-27,29H,6-9H2,1-2H3/t11-,12-,14-,15-,16+,18-,19-,20-,21-/m0/s1 | null | R24| | training | null | 67 | 1,012 |
B3DB_classification_6824 | null | null | C#C[C@@]1(O)C=C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]21CC | null | null | 1 | InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17-,18+,19+,20-,21+/m0/s1 | null | R27| | training | null | 67 | 1,012 |
B3DB_classification_6825 | null | null | C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3C=C[C@@]21CC | null | null | 1 | InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,16-19,23H,3,5-8,10,12H2,1H3/t16-,17-,18+,19+,20-,21+/m0/s1 | null | R27| | training | null | 67 | 1,012 |
B3DB_classification_6826 | null | null | C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]21C | null | null | 1 | InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16-,17+,18+,19-,20+/m0/s1 | null | R27| | training | null | 67 | 1,012 |
B3DB_classification_6827 | (8r,9r,10r,13s,14r,17s)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one | (8r,9r,10r,13s,14r,17s)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one | C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]21CC | 139,025,743 | null | 1 | InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17-,18+,19+,20-,21+/m0/s1 | null | R27| | training | null | 67 | 1,012 |
B3DB_classification_6828 | null | null | C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@@H]3CC[C@@]21C | null | null | 1 | InChI=1S/C20H28O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,6,15-18,21H,4-5,7-13H2,2H3/t15-,16-,17+,18+,19-,20+/m0/s1 | null | R27| | training | null | 67 | 1,012 |
B3DB_classification_6829 | null | null | C#C[C@@]1(O)CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CCC4=C3[C@H](c3ccc(N(C)C)cc3)C[C@@]21C | null | null | 1 | InChI=1S/C28H35NO2/c1-5-28(31)15-14-25-23-12-8-19-16-21(30)11-13-22(19)26(23)24(17-27(25,28)2)18-6-9-20(10-7-18)29(3)4/h1,6-7,9-10,19,23-25,31H,8,11-17H2,2-4H3/t19-,23+,24+,25-,27+,28-/m1/s1 | null | R27| | training | null | 67 | 1,012 |
B3DB_classification_6830 | zinc169293457 | (8r,9r,13s,14r,17s)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-3,17-diol | C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C | 6,093,253 | null | 1 | InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17+,18+,19-,20+/m0/s1 | null | R27| | training | null | 67 | 1,012 |
B3DB_classification_6831 | zinc169341273 | (8r,9r,13s,14r,17s)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-ol | C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCc4cc(OC)ccc4[C@@H]3CC[C@@]21C | 6,093,398 | null | 1 | InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18+,19+,20-,21+/m0/s1 | null | R27| | training | null | 67 | 1,012 |
B3DB_classification_6832 | 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+/m0/s1 | null | R27| | training | null | 67 | 1,012 |
B3DB_classification_6833 | null | null | C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@@H]3C(=C)C[C@]21CC | null | null | 1 | InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20-,21+,22+/m0/s1 | null | R27| | training | null | 67 | 1,012 |
B3DB_classification_6834 | null | null | C#C[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=NO)CC[C@@H]4[C@@H]3CC[C@@]21CC | null | null | 1 | InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/t18-,19-,20+,21+,22-,23+/m0/s1 | null | R27| | training | null | 67 | 1,012 |
B3DB_classification_6835 | null | null | C#C[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@@H]3CC[C@@]21C | null | null | 1 | InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20-,21+,22+,23-,24+/m0/s1 | null | R27| | training | null | 67 | 1,012 |
B3DB_classification_6838 | nivazol (nivacortol) | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6841 | nicocortonide | null | C/C=C/[C@@H]1O[C@@]2(C(=O)COC(=O)c3ccncc3)CC[C@@]3(O1)[C@@H]1CCC4=CC(=O)CC[C@@]4(C)[C@H]1[C@@H](O)C[C@]23C | null | null | 1 | InChI=1S/C31H37NO7/c1-4-5-25-38-30-12-13-31(39-25,24(35)18-37-27(36)19-9-14-32-15-10-19)29(30,3)17-23(34)26-22(30)7-6-20-16-21(33)8-11-28(20,26)2/h4-5,9-10,14-16,22-23,25-26,34H,6-8,11-13,17-18H2,1-3H3/b5-4+/t22-,23+,25+,26-,28-,29+,30-,31-/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6844 | zinc169658384 | (1s,3r,5z)-5-[(2e)-2-[(1s,3ar,7as)-7a-methyl-1-[(2s)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)CCCC(C)C)C[C@H](O)C[C@H]1O | 129,396,776 | null | 1 | InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m0/s1 | null | R27| | training | null | 67 | 1,012 |
B3DB_classification_6846 | isoprednidene | 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+/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6847 | prednylidene | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6848 | fluprednidene | 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+/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6871 | acrocinonide | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6878 | dichlorisone-acetate | 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-/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6879 | cicortonide | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6888 | null | null | 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 | null | 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-/m1/s1 | null | R27| | training | null | 67 | 1,012 |
B3DB_classification_6889 | isoflupredone-acetate | null | 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 | null | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6890 | prednisolone-acetate | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6891 | fludrocortisone-acetate | null | 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 | null | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6892 | cortisone-acetate | null | 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 | 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/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17+,20-,21-,22-,23+/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
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