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_6893 | hydrocortisone-acetate | null | 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/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+/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6894 | chloroprednisone-acetate | 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+/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6895 | cortivazol | 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-/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6896 | cormethasoneacetate (cormetasone-acetate) | 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-/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6897 | betamethasone-acetate (dexamethasone-acetate) | 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-/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6898 | paramethasone-acetate | 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-/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6899 | triamcinolone-diacetate | 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-/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6900 | dexamethasone-acefurate | 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-/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6901 | diflorasone-diacetate | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6902 | fluazacort | 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-/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6903 | deflazacort | 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-/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6904 | formocortal | null | 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 | null | 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+/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6905 | fluocinonide | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6906 | flunisolide-acetate | 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-/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6907 | amcinonide | 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-/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6908 | clocortolone-acetate | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6909 | methylprednisolone-acetate | 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+/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6910 | betamethasone-acibutate | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6911 | halopredone (halopredone-acetate) | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6916 | acebrochol | null | CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3CC[C@@]4(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@H]4[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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6921 | fluorometholone-acetate | null | 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 | null | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6923 | fluperolone (fluperolone-acetate) | 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+/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6928 | null | null | CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@@H]5[C@]4(C)[C@@H]3CC[C@@]21C | null | null | 1 | 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/t14-,15-,16+,17+,18-,22-,23-,24-/m0/s1 | null | R27| | training | null | 67 | 1,012 |
B3DB_classification_6929 | null | null | CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@H]3C=C(C)C4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C | null | null | 1 | InChI=1S/C24H32O4/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/h12-13,18-20H,6-11H2,1-5H3/t18-,19-,20+,22-,23+,24-/m0/s1 | null | R27| | training | null | 67 | 1,012 |
B3DB_classification_6932 | null | null | CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C | null | null | 1 | InChI=1S/C21H30O2/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/h12,16-19H,4-11H2,1-3H3/t16-,17-,18+,19+,20-,21-/m0/s1 | null | R27| | training | null | 67 | 1,012 |
B3DB_classification_6933 | endrysone (endrisone) | 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@@]21C | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6934 | deprodone | null | 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 | null | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6935 | doxibetasol | 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-/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6936 | algestone | 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+/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6937 | descinolone (descinolone-acetonide) | 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-/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6938 | algestone-acetonide | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6939 | pregnenolone-succinate | 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@@]12C | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6940 | ganaxolone | 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-/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6941 | alfaxalone (renanolone) | 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@@]12C | 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-/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6942 | pregnanolone (eltanolone) | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6943 | cyclopregnol | null | 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 | null | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6945 | fluorometholone | null | 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 | null | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6953 | tixocortol-pivalate | 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+/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6954 | prednisolone-tebutate | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6955 | triamcinolone-hexacetonide | 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+/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6974 | ciclesonide | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_6976 | cholesterol-3-18o | (3s,8s,9r,10r,13r,14r,17s)-10,13-dimethyl-17-[(2s)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol | CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C | 40,557,614 | null | 1 | InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21-,22-,23-,24+,25+,26-,27+/m0/s1 | null | R27| | training | null | 67 | 1,012 |
B3DB_classification_7003 | null | null | CC1(C)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@H]5[C@]4(F)[C@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1 | null | null | 1 | InChI=1S/C23H29FO6/c1-20(2)29-19-9-16-15-6-4-12-8-13(26)5-7-14(12)22(15,24)17(27)10-21(16,3)23(19,30-20)18(28)11-25/h5,7-8,14-17,19,25,27H,4,6,9-11H2,1-3H3/t14-,15+,16+,17-,19+,21+,22-,23+/m1/s1 | null | R27| | training | null | 67 | 1,012 |
B3DB_classification_7004 | 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 | R27| | training | null | 67 | 1,012 |
B3DB_classification_7005 | triamcinolone-furetonide | 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+/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7006 | triamcinolone-acetonide | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7007 | desonide | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7008 | halcinonide | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7009 | drocinonide | 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+/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7010 | triclonide | 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+/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7011 | tralonide | 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+/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7012 | flucloronide (fluclorolone-acetonide) | 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+/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7013 | fluocinolone-acetonide | 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+/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7014 | ciprocinonide | 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+/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7015 | flunisolide | 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-/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7016 | flurandrenolide (fludroxycortide) | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7045 | cortisuzol | 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-/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7054 | alclometasone-dipropionate | 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+/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7055 | beclomethasonedipropionate (beclometasone-dipropionate) | 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(Cl)[C@H](O)C[C@]21C | null | 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+/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7056 | betamethasone-dipropionate (dexamethasone-dipropionate) | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7057 | procinonide | 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+/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7059 | clobetasol-propionate | 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-/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7060 | amelometasone | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7061 | ticabesone (ticabesone-propionate) | 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-/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7062 | cloticasone (cloticasone-propionate) | 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-/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7063 | fluticasone-propionate | 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-/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7069 | hydrocortisone-aceponate | 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+/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7070 | methylprednisolone-aceponate | 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-/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7071 | rimexolone | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7072 | resocortol | 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+/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7074 | amcinafal | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7075 | meclorisone (meclorisone-dibutyrate) | 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+/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7076 | clobetasone-butyrate | 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-/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7077 | icometasone-enbutate | 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-/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7078 | hydrocortisone-butyrate | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7079 | hydrocortisone-buteprate | null | 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 | null | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7080 | amebucort | 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-/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7081 | difluprednate | 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-/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7082 | domoprednate | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7085 | betamethasone-valerate | null | 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 | null | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7086 | prednival | 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+/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7087 | hydrocortisone-valerate | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7088 | fluprednisolone-valerate | 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+/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7090 | fluocortolone-caproate | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7091 | null | null | CCCCCC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C | null | null | 1 | InChI=1S/C27H38O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h9-10,17,21-23H,5-8,11-16H2,1-4H3/t21-,22-,23-,25+,26+,27+/m1/s1 | null | R27| | training | null | 67 | 1,012 |
B3DB_classification_7094 | prednisolone-steaglate | 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+/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7102 | 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-/m1/s1 | null | R27| | training | null | 67 | 1,012 |
B3DB_classification_7120 | (1s,2r,4r,6r,8s,9s,11s,12r,13r)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one | (1s,2r,4r,6r,8s,9s,11s,12r,13r)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one | 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 | 51,398,068 | 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+/m0/s1 | null | R27| | training | null | 67 | 1,012 |
B3DB_classification_7127 | budesonide | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7128 | itrocinonide | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7129 | rofleponide | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7142 | prednisolamate | 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+/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7143 | hydrocortamate | 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+/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7175 | prednicarbate | null | 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 | null | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7176 | loteprednol (loteprednol-etabonate) | 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 | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7182 | minaxolone | 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+/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7187 | tipredane | 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-/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7288 | mazipredone | 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+/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7365 | flumoxonide | 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-/m0/s1 | null | R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_7456 | timobesone | 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+/m1/s1 | null | R27|R30| | training | null | 67 | 1,012 |
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