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_7457 | timobesone-acetate | 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+/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7460 | triamcinolone-benetonide | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7471 | 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)CO | null | null | 1 | InChI=1S/C22H29FO5/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 | R27| | training | null | 67 | 1,012 |
B3DB_classification_7480 | cloprednol | null | C[C@]12C[C@H](O)[C@@H]3[C@@H](C=C(Cl)C4=CC(=O)C=C[C@]43C)[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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7481 | prednisolone-hemisuccinate | 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)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+/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7482 | prednisone | null | C[C@]12CC(=O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@]43C)[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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7483 | prednisolone | 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)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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7484 | null | null | 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 | null | 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-/m1/s1 | null | R27| | training | null | 67 | 1,012 |
B3DB_classification_7485 | (8r,9r,10s,11r,13r,14r,17s)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-one | (8r,9r,10s,11r,13r,14r,17s)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-one | 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 | 133,664,827 | 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-/m1/s1 | null | R27| | training | null | 67 | 1,012 |
B3DB_classification_7486 | triamcinolone | null | 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 | null | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7487 | fluocinolone | null | 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 | null | 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-/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7488 | chloroprednisone | null | C[C@]12CC(=O)[C@@H]3[C@@H](C[C@@H](Cl)C4=CC(=O)C=C[C@]43C)[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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7489 | fluprednisolone | null | C[C@]12C[C@H](O)[C@@H]3[C@@H](C[C@@H](F)C4=CC(=O)C=C[C@]43C)[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+/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7490 | oxisopred | 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+/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7491 | cortexolone (cortodoxone cortifen) | (8s,9r,10s,13s,14s,17s)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one | C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO | 667,472 | 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+/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7492 | cortisone | null | C[C@]12CC(=O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@]43C)[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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7493 | hydrocortisone-hemisuccinate | 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)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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7494 | hydrocortisonecypionate (hydrocortisone-cipionate) | 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+/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7495 | tixocortol | 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)C[S] | null | null | 1 | InChI=1S/C21H29O4S/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/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3/t14-,15+,16-,18-,19+,20-,21+/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7496 | aldosterone | null | C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@H]2[C@H]2C[C@]3([C@@H]1CC[C@H]3C(=O)CO)[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+/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7497 | ent-testosterone | (8s,9r,10s,13r,14r,17r)-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 | 242,356 | 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-/m1/s1 | null | R27| | training | null | 67 | 1,012 |
B3DB_classification_7498 | null | null | C[C@@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CC[C@@H]2C(=O)CO | null | null | 1 | InChI=1S/C21H30O4/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/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16-,17-,19+,20-,21-/m1/s1 | null | R27| | training | null | 67 | 1,012 |
B3DB_classification_7499 | dual-release hydrocortisone | (8r,9r,10s,11r,13r,14r,17s)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one | 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)CO | 40,488,894 | null | 1 | InChI=1S/C21H30O5/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/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m1/s1 | null | R27| | training | null | 67 | 1,012 |
B3DB_classification_7500 | 2-[(8r,13r,14r,17s)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile | 2-[(8r,13r,14r,17s)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile | C[C@@]12CCC3=C4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@]2(O)CC#N | 133,688,102 | null | 1 | 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/t17-,18+,19+,20-/m0/s1 | null | R27| | training | null | 67 | 1,012 |
B3DB_classification_7501 | null | null | C[C@@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@@H]3[C@H]1CC[C@@H]2O | null | null | 1 | InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19+,20-,21+,23-/m1/s1 | null | R27| | training | null | 67 | 1,012 |
B3DB_classification_7502 | estradiol | (8r,9r,13r,14r,17s)-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 | 7,004,688 | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7503 | dichlorisone | 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+/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7505 | isoflupredone | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7506 | naflocort | 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+/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7507 | fludrocortisone | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7529 | alclometasone | 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-/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7530 | 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+/m0/s1 | null | R27| | training | null | 67 | 1,012 |
B3DB_classification_7531 | cormetasone | 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-/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7532 | beclomethasone (beclometasone) | 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-/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7533 | mometasone (mometasone-furoate) | 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-/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7534 | clobetasone | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7535 | dimesone | 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-/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7536 | clobetasol | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7537 | betamethasone-benzoate | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7538 | desoximetasone | 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@H]1C(=O)CO | null | 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-/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7539 | meprednisone | null | 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 | 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/h6-7,9,12,15-16,19,23,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16-,19+,20+,21+,22-/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7540 | medrysone | null | C[C@H]1C[C@@H]2[C@@H]([C@@H](O)C[C@@]3(C)[C@@H]2CC[C@H]3C(=O)O)[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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7541 | methylprednisolone | 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+/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7542 | methylprednisolone21hemisuccinate (methylprednisolone-hemisuccinate) | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7543 | halometasone | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7544 | halocortolone | 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-/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7545 | clocortolone | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7546 | clocortolone-pivalate | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7547 | ulobetasol | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7548 | flumethasone (flumetasone and diflorasone) | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7549 | flumethasone21pivalate (flumetasone-pivalate) | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7550 | fluticasone | 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-/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7551 | diflucortolone | 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-/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7552 | diflucortolone-pivalate | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7553 | paramethasone | 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-/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7554 | fluocortolone | 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+/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7567 | amcinafide | 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-/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7568 | alfadolone | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_160 | l001588 | n-[1-[(6-aminopyridin-2-yl)methyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide | Nc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCC(F)(F)C3)CC2)n1 | 19,349,126 | -0.89 | 1 | InChI=1S/C24H30F2N4O2/c25-23(26)12-9-18(15-23)24(32,17-5-2-1-3-6-17)22(31)29-19-10-13-30(14-11-19)16-20-7-4-8-21(27)28-20/h1-8,18-19,32H,9-16H2,(H2,27,28)(H,29,31) | null | R18|R26|R27|R47|R4|R2|R2|R40| | training | null | 68 | 3 |
B3DB_classification_161 | mk-0969 | (2r)-n-[1-[(6-aminopyridin-2-yl)methyl]piperidin-4-yl]-2-[(1r)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide | Nc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)n1 | 9,846,311 | -0.89 | 1 | InChI=1S/C24H30F2N4O2/c25-23(26)12-9-18(15-23)24(32,17-5-2-1-3-6-17)22(31)29-19-10-13-30(14-11-19)16-20-7-4-8-21(27)28-20/h1-8,18-19,32H,9-16H2,(H2,27,28)(H,29,31)/t18-,24+/m1/s1 | null | R8| | training | null | 68 | 3 |
B3DB_classification_3704 | null | null | Nc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)[C@H]3CCC(F)(F)C3)CC2)n1 | null | null | 1 | InChI=1S/C24H30F2N4O2/c25-23(26)12-9-18(15-23)24(32,17-5-2-1-3-6-17)22(31)29-19-10-13-30(14-11-19)16-20-7-4-8-21(27)28-20/h1-8,18-19,32H,9-16H2,(H2,27,28)(H,29,31)/t18-,24?/m0/s1 | -1 | R13| | training | null | 68 | 3 |
B3DB_classification_162 | s118 | null | CC1CCN(CCC2CCN2S(=O)(=O)C2=CC(O)=CCC2)CC1 | null | -0.89 | 1 | InChI=1S/C17H28N2O3S/c1-14-5-9-18(10-6-14)11-7-15-8-12-19(15)23(21,22)17-4-2-3-16(20)13-17/h3,13-15,20H,2,4-12H2,1H3 | null | R45| | training | null | 69 | 7 |
B3DB_classification_427 | 201038-74-6 | 3-[(2r)-2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]sulfonylphenol | CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1 | 6,604,889 | -0.17 | 1 | InChI=1S/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3/t16-/m1/s1 | null | R18|R26|R27| | training | null | 69 | 7 |
B3DB_classification_482 | sb 656104a | 6-[2-[2-[4-(4-chlorophenoxy)piperidin-1-yl]ethyl]pyrrolidin-1-yl]sulfonyl-1h-indole | O=S(=O)(c1ccc2cc[nH]c2c1)N1CCCC1CCN1CCC(Oc2ccc(Cl)cc2)CC1 | 56,947,090 | -0.1 | 1 | InChI=1S/C25H30ClN3O3S/c26-20-4-6-22(7-5-20)32-23-11-16-28(17-12-23)15-10-21-2-1-14-29(21)33(30,31)24-8-3-19-9-13-27-25(19)18-24/h3-9,13,18,21,23,27H,1-2,10-12,14-17H2 | null | R18|R26|R27| | training | null | 69 | 7 |
B3DB_classification_490 | s118 | null | CC1CCN(CCC2CCN2S(=O)(=O)c2cccc(O)c2)CC1 | null | -0.08 | 1 | InChI=1S/C17H26N2O3S/c1-14-5-9-18(10-6-14)11-7-15-8-12-19(15)23(21,22)17-4-2-3-16(20)13-17/h2-4,13-15,20H,5-12H2,1H3 | null | R47| | training | null | 69 | 7 |
B3DB_classification_517 | sb-656104-a | null | O=S(=O)(c1ccc2cc[nH]c2c1)N1CCCC1CCN1CCC(Oc2cccc(Cl)c2)CC1 | null | -0.04 | 1 | InChI=1S/C25H30ClN3O3S/c26-20-3-1-5-23(17-20)32-22-10-15-28(16-11-22)14-9-21-4-2-13-29(21)33(30,31)24-7-6-19-8-12-27-25(19)18-24/h1,3,5-8,12,17-18,21-22,27H,2,4,9-11,13-16H2 | null | R47|R36|R2|R2|R25|R27|R46| | training | null | 69 | 7 |
B3DB_classification_975 | s119 | null | O=[SH](O)(c1ccc2cc[nH]c2c1)N1CCCC1CCN1CCC(Oc2cccc(Cl)c2)CC1 | null | 0.92 | 1 | InChI=1S/C25H32ClN3O3S/c26-20-3-1-5-23(17-20)32-22-10-15-28(16-11-22)14-9-21-4-2-13-29(21)33(30,31)24-7-6-19-8-12-27-25(19)18-24/h1,3,5-8,12,17-18,21-22,27,33H,2,4,9-11,13-16H2,(H,30,31) | null | R45| | training | null | 69 | 7 |
B3DB_classification_3773 | null | null | O=S(=O)(c1ccc2cc[nH]c2c1)N1CCC[C@H]1CCN1CCC(Oc2cccc(Cl)c2)CC1 | null | null | 1 | InChI=1S/C25H30ClN3O3S/c26-20-3-1-5-23(17-20)32-22-10-15-28(16-11-22)14-9-21-4-2-13-29(21)33(30,31)24-7-6-19-8-12-27-25(19)18-24/h1,3,5-8,12,17-18,21-22,27H,2,4,9-11,13-16H2/t21-/m0/s1 | -1 | R13| | training | null | 69 | 7 |
B3DB_classification_164 | takle-1; sb-590885 | null | CN(C)CCOc1ccc(-c2nc(-c3ccc4c(c3)CC/C4=N\CO)c(-c3ccncc3)[nH]2)cc1 | null | -0.85 | 1 | InChI=1S/C28H29N5O2/c1-33(2)15-16-35-23-7-3-20(4-8-23)28-31-26(19-11-13-29-14-12-19)27(32-28)22-5-9-24-21(17-22)6-10-25(24)30-18-34/h3-5,7-9,11-14,17,34H,6,10,15-16,18H2,1-2H3,(H,31,32)/b30-25+ | null | R18|R26|R27| | training | null | 70 | 1 |
B3DB_classification_168 | nsc169534 | 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1 | 1,691 | -0.83 | 1 | InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 | null | R25|R27|R47|R40|R2|R2| | training | null | 71 | 80 |
B3DB_classification_169 | doxorubicin | (7s,9s)-7-[(2r,4s,5s,6s)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 | 31,703 | -0.83 | 1 | InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1 | null | R21|R8| | training | null | 71 | 80 |
B3DB_classification_547 | dm5 | (7s,9s)-9-acetyl-7-[(2r,4s,5s,6s)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7h-tetracene-5,12-dione | CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O | 42,890 | 0 | 1 | InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1 | null | R20| | training | null | 71 | 80 |
B3DB_classification_842 | antibiotic mx 2 | 9-ethyl-4,6,9,10,11-pentahydroxy-7-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-8,10-dihydro-7h-tetracene-5,12-dione | CCC1(O)CC(OC2CC(N3CCOCC3)C(O)C(C)O2)c2c(O)c3c(c(O)c2C1O)C(=O)c1cccc(O)c1C3=O | 107,869 | 0.56 | 1 | InChI=1S/C30H35NO11/c1-3-30(39)12-17(42-18-11-15(24(33)13(2)41-18)31-7-9-40-10-8-31)20-23(29(30)38)28(37)21-22(27(20)36)26(35)19-14(25(21)34)5-4-6-16(19)32/h4-6,13,15,17-18,24,29,32-33,36-39H,3,7-12H2,1-2H3 | null | R25| | training | null | 71 | 80 |
B3DB_classification_843 | morpholinyl oxaunomycin | (7s,9r,10r)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[(2r,4s,5s,6s)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-8,10-dihydro-7h-tetracene-5,12-dione | CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N3CCOCC3)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O)C(=O)c1cccc(O)c1C3=O | 6,917,994 | 0.56 | 1 | InChI=1S/C30H35NO11/c1-3-30(39)12-17(42-18-11-15(24(33)13(2)41-18)31-7-9-40-10-8-31)20-23(29(30)38)28(37)21-22(27(20)36)26(35)19-14(25(21)34)5-4-6-16(19)32/h4-6,13,15,17-18,24,29,32-33,36-39H,3,7-12H2,1-2H3/t13-,15-,17-,18-,24+,29+,30+/m0/s1 | null | R20| | training | null | 71 | 80 |
B3DB_classification_1213 | amrubicin | (7s,9s)-9-acetyl-9-amino-7-[(2s,4s,5r)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-8,10-dihydro-7h-tetracene-5,12-dione | CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O | 3,035,016 | null | 0 | InChI=1S/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3/t14-,15+,16-,17-,25-/m0/s1 | -1 | R1|R6|R23|R27|R30| | training | null | 71 | 80 |
B3DB_classification_1214 | 50935-04-1 | (9s)-9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-4,6,9,11-tetrahydroxy-8,10-dihydro-7h-tetracene-5,12-dione | CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(O)cccc1C3=O | 38,276 | null | 0 | InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9?,13?,15?,16?,21?,26-/m0/s1 | -1 | R1|R27|R30| | training | null | 71 | 80 |
B3DB_classification_1407 | 4-demethoxyadriamycin hcl | 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-8,10-dihydro-7h-tetracene-5,12-dione | CC1OC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)CC(N)C1O | 68,837 | null | 0 | InChI=1S/C26H27NO10/c1-10-21(30)14(27)6-17(36-10)37-15-8-26(35,16(29)9-28)7-13-18(15)25(34)20-19(24(13)33)22(31)11-4-2-3-5-12(11)23(20)32/h2-5,10,14-15,17,21,28,30,33-35H,6-9,27H2,1H3 | -1 | R1|R19|R27|R27|R30| | training | null | 71 | 80 |
B3DB_classification_1653 | detorubicin | [2-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1h-tetracen-2-yl]-2-oxoethyl] 2,2-diethoxyacetate | CCOC(OCC)C(=O)OCC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O | 114,806 | null | 0 | InChI=1S/C33H39NO14/c1-5-44-32(45-6-2)31(41)46-13-20(35)33(42)11-16-23(19(12-33)48-21-10-17(34)26(36)14(3)47-21)30(40)25-24(28(16)38)27(37)15-8-7-9-18(43-4)22(15)29(25)39/h7-9,14,17,19,21,26,32,36,38,40,42H,5-6,10-13,34H2,1-4H3 | -1 | R1|R19|R27|R27|R30| | training | null | 71 | 80 |
B3DB_classification_1667 | aclucinomycin a | methyl (1r,2r,4s)-4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate | CC[C@@]1(O)C[C@H](OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC | 308,141 | null | 0 | InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18?,19?,20?,24?,27?,28-,29?,30?,31?,35-,39?,... | -1 | R1|R27|R30| | training | null | 71 | 80 |
B3DB_classification_1668 | rodorubicin | (7s,9r,10r)-7-[(2r,4s,5s,6s)-4-(dimethylamino)-5-[[(1r,3r,5s,8s,10s,12s,14s)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-10-[(2s,4s,5s,6s)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7h-tetracene-5,12-dione | CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@@H]4O[C@H]5CC(=O)[C@H](C)O[C@H]5O[C@@H]4[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O[C@H]1C[C@H](N(C)C)[C@H](O)[C@H](C)O1)C(=O)c1cccc(O)c1C3=O | 57,097 | null | 0 | InChI=1S/C48H64N2O17/c1-10-48(58)18-30(64-31-15-25(50(8)9)44(21(4)60-31)65-33-17-28-45(22(5)61-33)67-47-29(63-28)16-27(52)19(2)62-47)35-38(46(48)66-32-14-24(49(6)7)39(53)20(3)59-32)43(57)36-37(42(35)56)41(55)34-23(40(36)54)12-11-13-26(34)51/h11-13,19-22,24-25,28-33,39,44-47,51,53,56-58H,10,14-18H2,1-9H3/t19-,20-,21-,22... | -1 | R1|R6|R27|R30| | training | null | 71 | 80 |
B3DB_classification_2073 | adriamycinol-aglycone | 6,7,9,11-tetrahydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3O | 310,899 | null | 0 | InChI=1S/C21H18O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,22-23,26-27,29H,5-7H2,1H3 | -1 | R1|R27|R30| | training | null | 71 | 80 |
B3DB_classification_2074 | zorubicin | n-[(e)-1-[(2s,4s)-4-[(2r,4s,5s,6s)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1h-tetracen-2-yl]ethylideneamino]benzamide | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccccc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 | 6,321,432 | null | 0 | InChI=1S/C34H35N3O10/c1-15-28(38)20(35)12-23(46-15)47-22-14-34(44,16(2)36-37-33(43)17-8-5-4-6-9-17)13-19-25(22)32(42)27-26(30(19)40)29(39)18-10-7-11-21(45-3)24(18)31(27)41/h4-11,15,20,22-23,28,38,40,42,44H,12-14,35H2,1-3H3,(H,37,43)/b36-16+/t15-,20-,22-,23-,28+,34-/m0/s1 | -1 | R1|R6|R27|R30| | training | null | 71 | 80 |
B3DB_classification_2075 | pirarubicin | (7s,9s)-7-[(2r,4s,5s,6s)-4-amino-6-methyl-5-[(2s)-oxan-2-yl]oxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 | 636,397 | null | 0 | InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21-,22-,31+,32-/m0/s1 | -1 | R1|R6|R27|R30| | training | null | 71 | 80 |
B3DB_classification_2076 | leurubicin | (2s)-2-amino-n-[(2s,3s,4s,6r)-3-hydroxy-2-methyl-6-[[(1s,3s)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1h-tetracen-1-yl]oxy]oxan-4-yl]-4-methylpentanamide | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@@H](N)CC(C)C)[C@H](O)[C@H](C)O1 | 68,897 | null | 0 | InChI=1S/C33H40N2O12/c1-13(2)8-17(34)32(43)35-18-9-22(46-14(3)27(18)38)47-20-11-33(44,21(37)12-36)10-16-24(20)31(42)26-25(29(16)40)28(39)15-6-5-7-19(45-4)23(15)30(26)41/h5-7,13-14,17-18,20,22,27,36,38,40,42,44H,8-12,34H2,1-4H3,(H,35,43)/t14-,17-,18-,20-,22-,27+,33-/m0/s1 | -1 | R1|R6|R27|R30| | training | null | 71 | 80 |
B3DB_classification_2077 | daunorubicin | (7s,9s)-9-acetyl-7-[(2r,4s,5s,6s)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 | 30,323 | null | 0 | InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1 | -1 | R1|R6|R6|R9|R23|R27|R30| | training | null | 71 | 80 |
B3DB_classification_2078 | 4'-deoxyadriamycin | (7r,9r)-7-(4-amino-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3OC1CC(N)CC(C)O1 | 44,554 | null | 0 | InChI=1S/C27H29NO10/c1-11-6-12(28)7-18(37-11)38-16-9-27(35,17(30)10-29)8-14-20(16)26(34)22-21(24(14)32)23(31)13-4-3-5-15(36-2)19(13)25(22)33/h3-5,11-12,16,18,29,32,34-35H,6-10,28H2,1-2H3/t11?,12?,16-,18?,27-/m1/s1 | -1 | R1|R27|R30| | training | null | 71 | 80 |
B3DB_classification_2685 | null | null | CC(=O)C1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@@H](O)CO2)C1)C(=O)c1ccccc1C3=O | null | null | 0 | InChI=1S/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3/t14-,15-,16-,17-,25?/m0/s1 | -1 | R13| | training | null | 71 | 80 |
B3DB_classification_2689 | null | null | CC(=O)C1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O | null | null | 0 | InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9-,13-,15-,16+,21+,26?/m0/s1 | -1 | R13| | training | null | 71 | 80 |
B3DB_classification_2690 | null | null | CC(=O)C1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O | null | null | 0 | InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17+,21+,26?/m0/s1 | -1 | R13| | training | null | 71 | 80 |
B3DB_classification_2981 | null | null | CCC1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@@H]4O[C@H]5CC(=O)[C@H](C)O[C@@H]5O[C@H]4[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@@H]1O[C@H]1C[C@H](N(C)C)[C@H](O)[C@H](C)O1)C(=O)c1cccc(O)c1C3=O | null | null | 0 | InChI=1S/C48H64N2O17/c1-10-48(58)18-30(64-31-15-25(50(8)9)44(21(4)60-31)65-33-17-28-45(22(5)61-33)67-47-29(63-28)16-27(52)19(2)62-47)35-38(46(48)66-32-14-24(49(6)7)39(53)20(3)59-32)43(57)36-37(42(35)56)41(55)34-23(40(36)54)12-11-13-26(34)51/h11-13,19-22,24-25,28-33,39,44-47,51,53,56-58H,10,14-18H2,1-9H3/t19-,20-,21-,22... | -1 | R13| | training | null | 71 | 80 |
B3DB_classification_2982 | null | null | CCC1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)C(C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@@H]1C(=O)OC | null | null | 0 | InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20?,24-,27-,28-,29+,30+,31-,35+,39+,... | -1 | R13| | training | null | 71 | 80 |
B3DB_classification_3107 | null | null | CCOC(OCC)C(=O)OCC(=O)C1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O | null | null | 0 | InChI=1S/C33H39NO14/c1-5-44-32(45-6-2)31(41)46-13-20(35)33(42)11-16-23(19(12-33)48-21-10-17(34)26(36)14(3)47-21)30(40)25-24(28(16)38)27(37)15-8-7-9-18(43-4)22(15)29(25)39/h7-9,14,17,19,21,26,32,36,38,40,42H,5-6,10-13,34H2,1-4H3/t14-,17-,19-,21+,26+,33?/m0/s1 | -1 | R13| | training | null | 71 | 80 |
B3DB_classification_3465 | null | null | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(/C(C)=N/NC(=O)c1ccccc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 | null | null | 0 | InChI=1S/C34H35N3O10/c1-15-28(38)20(35)12-23(46-15)47-22-14-34(44,16(2)36-37-33(43)17-8-5-4-6-9-17)13-19-25(22)32(42)27-26(30(19)40)29(39)18-10-7-11-21(45-3)24(18)31(27)41/h4-11,15,20,22-23,28,38,40,42,44H,12-14,35H2,1-3H3,(H,37,43)/b36-16+/t15-,20-,22-,23+,28+,34?/m0/s1 | -1 | R13| | training | null | 71 | 80 |
B3DB_classification_3466 | schembl12000782 | (7s)-6,7,9,11-tetrahydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)C[C@@H]3O | 68,192,153 | null | 0 | InChI=1S/C21H18O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,22-23,26-27,29H,5-7H2,1H3/t10-,21?/m0/s1 | -1 | R13| | training | null | 71 | 80 |
B3DB_classification_3467 | null | null | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 | null | null | 1 | InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17+,22+,27?/m0/s1 | -1 | R13| | training | null | 71 | 80 |
B3DB_classification_3468 | null | null | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 | null | null | 0 | InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21-,22+,31+,32?/m0/s1 | -1 | R13| | training | null | 71 | 80 |
B3DB_classification_3469 | null | null | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)[C@@H](N)CC(C)C)[C@H](O)[C@H](C)O1 | null | null | 0 | InChI=1S/C33H40N2O12/c1-13(2)8-17(34)32(43)35-18-9-22(46-14(3)27(18)38)47-20-11-33(44,21(37)12-36)10-16-24(20)31(42)26-25(29(16)40)28(39)15-6-5-7-19(45-4)23(15)30(26)41/h5-7,13-14,17-18,20,22,27,36,38,40,42,44H,8-12,34H2,1-4H3,(H,35,43)/t14-,17-,18-,20-,22+,27+,33?/m0/s1 | -1 | R13| | training | null | 71 | 80 |
B3DB_classification_3470 | null | null | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](N)C[C@H](C)O1 | null | null | 0 | InChI=1S/C27H29NO10/c1-11-6-12(28)7-18(37-11)38-16-9-27(35,17(30)10-29)8-14-20(16)26(34)22-21(24(14)32)23(31)13-4-3-5-15(36-2)19(13)25(22)33/h3-5,11-12,16,18,29,32,34-35H,6-10,28H2,1-2H3/t11-,12-,16-,18-,27?/m0/s1 | -1 | R13| | training | null | 71 | 80 |
B3DB_classification_3471 | null | null | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 | null | null | 0 | InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17+,22+,27?/m0/s1 | -1 | R13| | training | null | 71 | 80 |
B3DB_classification_3472 | null | null | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)([C@@H](O)CO)C[C@@H]3O | null | null | 0 | InChI=1S/C21H20O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,12,22-24,26-27,29H,5-7H2,1H3/t10-,12-,21?/m0/s1 | -1 | R13| | training | null | 71 | 80 |
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