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_3580 | null | null | C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=CC4(C)C3(Cl)[C@@H](F)CC2(C)C1C(=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 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3581 | null | null | C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=CC4(C)C3(Cl)[C@@H](F)CC2(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 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3582 | null | null | C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=CC4(C)C3(Cl)[C@@H](O)CC2(C)C1C(=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 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3583 | null | null | C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=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 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3584 | null | null | C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=CC4(C)C3(F)[C@@H](O)CC2(C)C1(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 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3585 | null | null | C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=CC4(C)C3(F)[C@@H](O)CC2(C)C1(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 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3586 | null | null | C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=CC4(C)C3(F)[C@@H](O)CC2(C)C1(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 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3587 | null | null | C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=CC4(C)C3(F)[C@@H](O)CC2(C)C1(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 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3588 | null | null | C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=CC4(C)C3(F)[C@@H](O)CC2(C)C1C(=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 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3589 | null | null | C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=CC4(C)[C@H]3[C@@H](O)CC2(C)C1(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 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3590 | null | null | C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=CC4(C)[C@H]3[C@@H](O)CC2(C)C1C(=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 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_3591 | null | null | C[C@H]1C[C@H]2[C@H]3[C@H]([C@@H](O)CC2(C)C1(O)C(=O)CO)C1(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 | -1 | R13| | training | null | 67 | 1,012 |
B3DB_classification_4107 | nivazol (nivacortol) | 17-ethynyl-7-(4-fluorophenyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol | C#CC1(O)CCC2C3CCC4=Cc5c(cnn5-c5ccc(F)cc5)CC4(C)C3CCC21C | 14,751,698 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4112 | isoprednidene | 11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one | C=C1CC2C3C=CC4=CC(=O)CCC4(C)C3C(O)CC2(C)C1(O)C(=O)CO | 21,508,715 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4113 | ft-0697029 | 9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-7,8,11,12,14,15-hexahydro-6h-cyclopenta[a]phenanthren-3-one | C=C1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO | 13,156,357 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4117 | acrocinonide | 6-ethenyl-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one | C=CC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1 | 73,082,492 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4124 | mifepristone | 11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one | CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C | 4,196 | null | 0 | InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3 | -1 | R19|R28|R27|R36| | training | null | 67 | 1,012 |
B3DB_classification_4132 | 1879-77-2 | 17-acetyl-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one | CC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C | 23,276,892 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4133 | ft-0661485 | 17-acetyl-16,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one | CC(=O)C1(O)C(O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC21C | 627,480 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4134 | fluoromethalone | 17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one | CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C | 3,384 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4137 | mls002608668 | 8-acetyl-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one | CC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C | 239,596 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4139 | akos024333779 | 1-(8-hydroxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl)ethanone | CC(=O)C1CCC2C3CC(O)C45CC4CCC5(C)C3CCC12C | 3,264,544 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4140 | ganaxolone | 1-(3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone | CC(=O)C1CCC2C3CCC4CC(C)(O)CCC4(C)C3CCC12C | 22,023,730 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4141 | alfaxalone (renanolone) | 17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one | CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C | 256,278 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4142 | allopregnanolone | 1-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl)ethanone | CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C | 262,961 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4143 | dichlorisone-acetate | null | CC(=O)CC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(Cl)CC21C | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4144 | cicortonide | 16-(2-chloroethoxy)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-8-(3-oxobutanoyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-19-carbonitrile | CC(=O)CC(=O)C12OC(C)(C)OC1CC1C3CC(C#N)=C4C=C(OCCCl)CCC4(C)C3(F)C(O)CC12C | 133,108,970 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4157 | ft-0668754 | [1-(9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-1-oxopropan-2-yl] acetate | CC(=O)OC(C)C(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C | 27,485 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4158 | oxylone acetate | (17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) acetate | CC(=O)OC1(C(C)=O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C | 493,972 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4163 | acebrochol | [5,6-dibromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate | CC(=O)OC1CCC2(C)C3CCC4(C)C(C(C)CCCC(C)C)CCC4C3CC(Br)C2(Br)C1 | 3,446,894 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4164 | cortivazol | [2-(17,20-dihydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl)-2-oxoethyl] acetate | CC(=O)OCC(=O)C1(O)C(C)CC2C3C=C(C)C4=Cc5c(cnn5-c5ccccc5)CC4(C)C3C(O)CC21C | 416,706 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4165 | paramethasone-acetate | [2-(6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate | CC(=O)OCC(=O)C1(O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC21C | 4,686 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4166 | dexamethasone-21-acetate | [2-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate | CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C | 3,680 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4167 | triamcinolone-diacetate | [2-(16-acetyloxy-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate | CC(=O)OCC(=O)C1(O)C(OC(C)=O)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C | 539,244 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4168 | methylprednisolone-acetate | [2-(11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate | CC(=O)OCC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3C(O)CC21C | 584,547 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4169 | chloroprednisone-acetate | [2-(6-chloro-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate | CC(=O)OCC(=O)C1(O)CCC2C3CC(Cl)C4=CC(=O)C=CC4(C)C3C(=O)CC21C | 85,675 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4170 | isoflupredone-acetate | [2-(9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate | CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C | 499,988 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4171 | prednisolone 21-acetate | [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate | CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C | 4,895 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4172 | fludrocortisone acetate | [2-(9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate | CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C | 3,370 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4173 | cortisone-acetate | [2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate | CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C | 2,863 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4174 | hydrocortisoni acetas | [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate | CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C | 3,641 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4175 | betamethasone-acibutate | [17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2-methylpropanoate | CC(=O)OCC(=O)C1(OC(=O)C(C)C)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C | 4,630,257 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4176 | dexamethasone-acefurate | [17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate | CC(=O)OCC(=O)C1(OC(=O)c2ccco2)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C | 4,630,915 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4177 | psorcon | [2-(17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate | CC(=O)OCC(=O)C1(OC(C)=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C | 3,056 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4178 | halopredone (halopredone-acetate) | [2-(17-acetyloxy-2-bromo-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate | CC(=O)OCC(=O)C1(OC(C)=O)CCC2C3CC(F)C4=CC(=O)C(Br)=CC4(C)C3(F)C(O)CC21C | 3,560 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4179 | fluazacort | [2-(12-fluoro-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl)-2-oxoethyl] acetate | CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C | 74,070,043 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4180 | deflazacort | [2-(11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl)-2-oxoethyl] acetate | CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C | 26,709 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4181 | cutisterol | [2-[16-(2-chloroethoxy)-12-fluoro-19-formyl-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate | CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(C=O)=C4C=C(OCCCl)CCC4(C)C3(F)C(O)CC12C | 494,148 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4182 | fluocinonide | [2-(12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] acetate | CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C | 3,382 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4183 | flunisolide-acetate | [2-(19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] acetate | CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC12C | 3,433,542 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4184 | cyclocort | [2-(12-fluoro-11-hydroxy-9,13-dimethyl-16-oxospiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1'-cyclopentane]-8-yl)-2-oxoethyl] acetate | CC(=O)OCC(=O)C12OC3(CCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C | 2,133 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4185 | clocortolone-acetate | [2-(9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate | CC(=O)OCC(=O)C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C | 22,287,852 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4199 | tixocortol-pivalate | s-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2,2-dimethylpropanethioate | CC(C)(C)C(=O)SCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C | 21,872,748 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4202 | prednisolone_tebutate | [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 3,3-dimethylbutanoate | CC(C)(C)CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C | 4,898 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4203 | triamcinolone-hexacetonide | [2-(12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-14,17-dien-8-yl)-2-oxoethyl] 3,3-dimethylbutanoate | CC(C)(C)CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C | 133,612,080 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4207 | 126544-47-6 | [2-(6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] 2-methylpropanoate | CC(C)C(=O)OCC(=O)C12OC(C3CCCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C | 21,867,111 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4216 | ctk7f4431 | [2-(12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] 3-benzamido-2-methylpropanoate | CC(CNC(=O)c1ccccc1)C(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C | 5,545 | 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) | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4228 | triclonide | 11,12-dichloro-8-(2-chloroacetyl)-19-fluoro-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one | CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(Cl)C(Cl)CC3(C)C2(C(=O)CCl)O1 | 23,456,376 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4229 | tralonide | 11,12-dichloro-19-fluoro-8-(2-fluoroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one | CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(Cl)C(Cl)CC3(C)C2(C(=O)CF)O1 | 20,480,913 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4230 | flucloronide (fluclorolone-acetonide) | 11,12-dichloro-19-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one | CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(Cl)C(Cl)CC3(C)C2(C(=O)CO)O1 | 21,917,768 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4231 | fluovitef | 12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one | CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1 | 3,381 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4232 | ciprocinonide | [2-(12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] cyclopropanecarboxylate | CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)COC(=O)C2CC2)O1 | 4,109,973 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4233 | nasalide | 19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one | CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1 | 3,379 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4234 | 12-fluoro-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tetradecahydro-2h-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one | 19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one | CC1(C)OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1 | 3,392 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4235 | triamcinolone-furetonide | null | CC1(C)OC2CC3C4CC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4236 | triamcinolone-acetonide | 12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one | CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1 | 633,097 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4237 | desonide | 11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one | CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1 | 578,798 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4238 | halcinonide | 8-(2-chloroacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one | CC1(C)OC2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CCl)O1 | 3,553 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4239 | drocinonide | 12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-one | CC1(C)OC2CC3C4CCC5CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1 | 21,872,769 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4267 | amcinafide | 12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one | CC1(c2ccccc2)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1 | 4,078,964 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4268 | oxisopred | 14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,6.011,15]heptadec-3-ene-5,7-dione | CC12C=CC(=O)C1C(=O)CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO | 85,153,162 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4269 | cloprednol | 6-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8h-cyclopenta[a]phenanthren-3-one | CC12C=CC(=O)C=C1C(Cl)=CC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO | 12,850,146 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4270 | schembl24949 | 6-chloro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione | CC12C=CC(=O)C=C1C(Cl)CC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO | 21,917,758 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4271 | fluocinolone | 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 | CC12C=CC(=O)C=C1C(F)CC1C3CC(O)C(O)(C(=O)CO)C3(C)CC(O)C12F | 5,229,907 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4272 | fernisone | 17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione | CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO | 4,900 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4273 | prednisolut | 4-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoic acid | CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O | 4,897 | 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) | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4274 | naflocort | 11-fluoro-12-hydroxy-15-(2-hydroxyacetyl)-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-5,8,17,19,21-pentaen-7-one | CC12C=CC(=O)C=C1CCC1C3CC4Cc5ccccc5CC4(C(=O)CO)C3(C)CC(O)C12F | 64,767 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4275 | dichlorisone | 9,11-dichloro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one | CC12C=CC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(Cl)C12Cl | 3,393,458 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4276 | alfadolone | 3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one | CC12CC(=O)C3C(CCC4CC(O)CCC43C)C1CCC2C(=O)CO | 11,272 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4278 | corticosterone | 11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one | CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12 | 439,739 | null | 0 | 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 | -1 | R19|R28|R27|R36| | training | null | 67 | 1,012 |
B3DB_classification_4279 | hydrocortisone | 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 | CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO | 3,640 | null | 0 | 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 | -1 | R19|R28|R14|R27|R36| | training | null | 67 | 1,012 |
B3DB_classification_4280 | hydrocortisone-hemisuccinate | 4-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoic acid | CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O | 3,643 | 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) | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4281 | ft-0675254 | 11,17-dihydroxy-10,13-dimethyl-17-(2-sulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one | CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CS | 21,977,877 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4282 | chembl2068761 | 18-hydroxy-2-(2-hydroxyacetyl)-14-methyl-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadec-9-en-11-one | CC12CCC(=O)C=C1CCC1C2C2CC3(C(O)O2)C(C(=O)CO)CCC13 | 4,062,845 | 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 | -1 | R19|R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4290 | cortisuzol | 3-[2-(17,20-dihydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl)-2-oxoethoxy]carbonylbenzenesulfonic acid | CC1=CC2C(C(O)CC3(C)C2CC(C)C3(O)C(=O)COC(=O)c2cccc(S(=O)(=O)O)c2)C2(C)Cc3cnn(-c4ccccc4)c3C=C12 | 73,091,905 | 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) | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4296 | medrysone | null | CC1CC2C(C(O)CC3(C)C(C(=O)O)CCC23)C2(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) | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4297 | protriptyline | 11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-one | CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12 | 4,159 | 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 | -1 | R19|R14|R23|R27|R36| | training | null | 67 | 1,012 |
B3DB_classification_4298 | methylprednisolone21hemisuccinate (methylprednisolone-hemisuccinate) | 4-[2-(11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoic acid | CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)COC(=O)CCC(=O)O)C2(C)C=CC(=O)C=C12 | 1,875 | 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) | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4299 | schembl13026158 | 7-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-one | CC1CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1(O)C(=O)CO | 4,630,253 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4300 | db-051804 | 2-chloro-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one | CC1CC2C3CC(F)C4=CC(=O)C(Cl)=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO | 12,811,517 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4301 | halocortolone | 9-chloro-6,11-difluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthren-3-one | CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(Cl)C(F)CC2(C)C1C(=O)CO | 73,656,949 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4302 | schembl13026145 | 9-chloro-6-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 | CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1C(=O)CO | 21,917,761 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4303 | clocortolone-pivalate | [2-(9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2,2-dimethylpropanoate | CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1C(=O)COC(=O)C(C)(C)C | 546,453 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4304 | flumethasone (flumetasone and diflorasone) | 6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one | CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO | 3,375 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4305 | flumethasone21pivalate (flumetasone-pivalate) | [2-(6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2,2-dimethylpropanoate | CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)C(C)(C)C | 3,376 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4306 | diflucortolone | 6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthren-3-one | CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)CO | 14,445,457 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4307 | [2-(6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2,2-dimethylpropanoate | [2-(6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2,2-dimethylpropanoate | CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)COC(=O)C(C)(C)C | 3,057 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4308 | pregna-1,4-diene-3,20-dione, 9-chloro-11,17,21-trihydroxy-16-methyl-, (11.beta.,16.beta.)- | 9-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one | CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CO | 2,308 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4309 | mometasone (mometasone-furoate) | [9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate | CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl | 4,240 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
B3DB_classification_4310 | clobetasone | 17-(2-chloroacetyl)-9-fluoro-17-hydroxy-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6h-cyclopenta[a]phenanthrene-3,11-dione | CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC2(C)C1(O)C(=O)CCl | 630,293 | 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 | -1 | R19|R27| | training | null | 67 | 1,012 |
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