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_948 | 145148-39-6 | n-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine | COc1ccccc1CNC1CCCNC1c1ccccc1 | 18,435,769 | 0.87 | 1 | InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3 | null | R2|R2|R8|R25|R27|R46|R47|R4|R40| | training | null | 60 | 53 |
B3DB_classification_953 | 145742-22-9 | n-[[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine | FC(F)Oc1ccc(OC(F)(F)F)cc1CNC1CCCNC1c1ccccc1 | 10,201,984 | 0.88 | 1 | InChI=1S/C20H21F5N2O2/c21-19(22)28-17-9-8-15(29-20(23,24)25)11-14(17)12-27-16-7-4-10-26-18(16)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16,18-19,26-27H,4,7,10,12H2 | null | R2|R2|R8|R25|R27|R47|R4|R40| | training | null | 60 | 53 |
B3DB_classification_973 | pfizer compound 8 | n-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2-phenylpiperidin-3-amine | COc1ccc(C(C)C)cc1CNC1CCCNC1c1ccccc1 | 9,902,443 | 0.92 | 1 | InChI=1S/C22H30N2O/c1-16(2)18-11-12-21(25-3)19(14-18)15-24-20-10-7-13-23-22(20)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,16,20,22-24H,7,10,13,15H2,1-3H3 | null | R25|R46|R47|R4|R2|R2|R8|R27|R40| | training | null | 60 | 53 |
B3DB_classification_979 | 145742-01-4 | n-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine | CC(C)(C)c1ccc(OC(F)(F)F)c(CNC2CCCNC2c2ccccc2)c1 | 9,909,299 | 0.96 | 1 | InChI=1S/C23H29F3N2O/c1-22(2,3)18-11-12-20(29-23(24,25)26)17(14-18)15-28-19-10-7-13-27-21(19)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,21,27-28H,7,10,13,15H2,1-3H3 | null | R2|R2|R8|R27|R40|R25|R47|R4| | training | null | 60 | 53 |
B3DB_classification_983 | pfizer compound 6 | n-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine | COc1ccc(C(C)(C)C)cc1CNC1CCCNC1c1ccccc1 | 18,533,772 | 0.98 | 1 | InChI=1S/C23H32N2O/c1-23(2,3)19-12-13-21(26-4)18(15-19)16-25-20-11-8-14-24-22(20)17-9-6-5-7-10-17/h5-7,9-10,12-13,15,20,22,24-25H,8,11,14,16H2,1-4H3 | null | R25|R46|R47|R4|R2|R2|R27|R40| | training | null | 60 | 53 |
B3DB_classification_985 | chembl430170 | (2s,3s)-n-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine | COc1ccc(C(C)(C)C)cc1CN[C@H]1CCCN[C@H]1c1ccccc1 | 44,433,393 | 0.98 | 1 | InChI=1S/C23H32N2O/c1-23(2,3)19-12-13-21(26-4)18(15-19)16-25-20-11-8-14-24-22(20)17-9-6-5-7-10-17/h5-7,9-10,12-13,15,20,22,24-25H,8,11,14,16H2,1-4H3/t20-,22-/m0/s1 | null | R8| | training | null | 60 | 53 |
B3DB_classification_1019 | cp-122721 | (2r,3s)-n-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine | COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@@H]1c1ccccc1 | 124,559,875 | 1.11 | 1 | InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3/t17-,19+/m0/s1 | null | R25| | training | null | 60 | 53 |
B3DB_classification_1020 | cp-122721 | (2s,3s)-n-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine | COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1 | 9,821,217 | 1.11 | 1 | InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3/t17-,19-/m0/s1 | null | R20| | training | null | 60 | 53 |
B3DB_classification_1032 | pfizer compound 23 | n-[(6-methoxy-2-phenyl-1,3-benzothiazol-5-yl)methyl]-2-phenylpiperidin-3-amine | COc1cc2sc(-c3ccccc3)nc2cc1CNC1CCCNC1c1ccccc1 | 22,620,066 | 1.26 | 1 | InChI=1S/C26H27N3OS/c1-30-23-16-24-22(29-26(31-24)19-11-6-3-7-12-19)15-20(23)17-28-21-13-8-14-27-25(21)18-9-4-2-5-10-18/h2-7,9-12,15-16,21,25,27-28H,8,13-14,17H2,1H3 | null | R2|R2|R8|R25|R27|R46|R47|R4|R40| | training | null | 60 | 53 |
B3DB_classification_2032 | 9-c15 | null | COc1cc2c(c(CN[C@@H]3CCCN[C@H]3c3ccccc3)c1)OCC2 | null | null | 1 | InChI=1S/C21H26N2O2/c1-24-18-12-16-9-11-25-21(16)17(13-18)14-23-19-8-5-10-22-20(19)15-6-3-2-4-7-15/h2-4,6-7,12-13,19-20,22-23H,5,8-11,14H2,1H3/t19-,20+/m1/s1 | -1 | R1|R28|R9|R24|R27|R30| | training | null | 60 | 53 |
B3DB_classification_2790 | schembl4916174 | (2s,3s)-n-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine | CC(C)(C)c1ccc(OC(F)(F)F)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1 | 10,454,013 | null | 1 | InChI=1S/C23H29F3N2O/c1-22(2,3)18-11-12-20(29-23(24,25)26)17(14-18)15-28-19-10-7-13-27-21(19)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,21,27-28H,7,10,13,15H2,1-3H3/t19-,21-/m0/s1 | -1 | R13| | training | null | 60 | 53 |
B3DB_classification_2823 | chembl319301 | (2s,3s)-2-phenyl-n-[[2-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine | CC(C)Oc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1 | 10,272,852 | null | 1 | InChI=1S/C22H27F3N2O2/c1-15(2)28-20-11-10-18(29-22(23,24)25)13-17(20)14-27-19-9-6-12-26-21(19)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,19,21,26-27H,6,9,12,14H2,1-2H3/t19-,21-/m0/s1 | -1 | R13| | training | null | 60 | 53 |
B3DB_classification_3409 | (2s,3s)-n-[(5-methoxy-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-3-amine | (2s,3s)-n-[(5-methoxy-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-3-amine | COc1cc2c(c(CN[C@H]3CCCN[C@H]3c3ccccc3)c1)OCC2 | 70,202,583 | null | 1 | InChI=1S/C21H26N2O2/c1-24-18-12-16-9-11-25-21(16)17(13-18)14-23-19-8-5-10-22-20(19)15-6-3-2-4-7-15/h2-4,6-7,12-13,19-20,22-23H,5,8-11,14H2,1H3/t19-,20-/m0/s1 | -1 | R13| | training | null | 60 | 53 |
B3DB_classification_3410 | null | null | COc1cc2c(cc1CN[C@H]1C3CCN(C3)C1C(c1ccccc1)c1ccccc1)N(S(C)(=O)=O)CC2 | null | null | 1 | InChI=1S/C30H35N3O3S/c1-36-27-18-23-14-16-33(37(2,34)35)26(23)17-25(27)19-31-29-24-13-15-32(20-24)30(29)28(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,17-18,24,28-31H,13-16,19-20H2,1-2H3/t24?,29-,30?/m0/s1 | -1 | R13| | training | null | 60 | 53 |
B3DB_classification_3411 | null | null | COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)N(S(C)(=O)=O)[C@@H](C)C2 | null | null | 1 | InChI=1S/C23H31N3O3S/c1-16-12-18-14-22(29-2)19(13-21(18)26(16)30(3,27)28)15-25-20-10-7-11-24-23(20)17-8-5-4-6-9-17/h4-6,8-9,13-14,16,20,23-25H,7,10-12,15H2,1-3H3/t16-,20-,23-/m0/s1 | -1 | R13| | training | null | 60 | 53 |
B3DB_classification_3417 | schembl6230078 | (2s,3s)-n-[(6-methoxy-2-methyl-1,3-benzoxazol-5-yl)methyl]-2-phenylpiperidin-3-amine | COc1cc2oc(C)nc2cc1CN[C@H]1CCCN[C@H]1c1ccccc1 | 54,329,016 | null | 1 | InChI=1S/C21H25N3O2/c1-14-24-18-11-16(19(25-2)12-20(18)26-14)13-23-17-9-6-10-22-21(17)15-7-4-3-5-8-15/h3-5,7-8,11-12,17,21-23H,6,9-10,13H2,1-2H3/t17-,21-/m0/s1 | -1 | R13| | training | null | 60 | 53 |
B3DB_classification_3418 | schembl6230996 | (2s,3s)-n-[(6-methoxy-2-phenyl-1,3-benzothiazol-5-yl)methyl]-2-phenylpiperidin-3-amine | COc1cc2sc(-c3ccccc3)nc2cc1CN[C@H]1CCCN[C@H]1c1ccccc1 | 53,769,590 | null | 1 | InChI=1S/C26H27N3OS/c1-30-23-16-24-22(29-26(31-24)19-11-6-3-7-12-19)15-20(23)17-28-21-13-8-14-27-25(21)18-9-4-2-5-10-18/h2-7,9-12,15-16,21,25,27-28H,8,13-14,17H2,1H3/t21-,25-/m0/s1 | -1 | R13| | training | null | 60 | 53 |
B3DB_classification_3419 | schembl6253205 | (2s,3s)-n-[(2-tert-butyl-6-methoxy-1,3-benzothiazol-5-yl)methyl]-2-phenylpiperidin-3-amine | COc1cc2sc(C(C)(C)C)nc2cc1CN[C@H]1CCCN[C@H]1c1ccccc1 | 57,298,394 | null | 1 | InChI=1S/C24H31N3OS/c1-24(2,3)23-27-19-13-17(20(28-4)14-21(19)29-23)15-26-18-11-8-12-25-22(18)16-9-6-5-7-10-16/h5-7,9-10,13-14,18,22,25-26H,8,11-12,15H2,1-4H3/t18-,22-/m0/s1 | -1 | R13| | training | null | 60 | 53 |
B3DB_classification_3420 | schembl6227878 | (2s,3s)-n-[(6-methoxy-2-methyl-1,3-benzothiazol-5-yl)methyl]-2-phenylpiperidin-3-amine | COc1cc2sc(C)nc2cc1CN[C@H]1CCCN[C@H]1c1ccccc1 | 57,243,330 | null | 1 | InChI=1S/C21H25N3OS/c1-14-24-18-11-16(19(25-2)12-20(18)26-14)13-23-17-9-6-10-22-21(17)15-7-4-3-5-8-15/h3-5,7-8,11-12,17,21-23H,6,9-10,13H2,1-2H3/t17-,21-/m0/s1 | -1 | R13| | training | null | 60 | 53 |
B3DB_classification_3421 | schembl6228490 | (2s,3s)-n-[(2-cyclopropyl-6-methoxy-1,3-benzothiazol-5-yl)methyl]-2-phenylpiperidin-3-amine | COc1cc2sc(C3CC3)nc2cc1CN[C@H]1CCCN[C@H]1c1ccccc1 | 53,949,923 | null | 1 | InChI=1S/C23H27N3OS/c1-27-20-13-21-19(26-23(28-21)16-9-10-16)12-17(20)14-25-18-8-5-11-24-22(18)15-6-3-2-4-7-15/h2-4,6-7,12-13,16,18,22,24-25H,5,8-11,14H2,1H3/t18-,22-/m0/s1 | -1 | R13| | training | null | 60 | 53 |
B3DB_classification_3423 | chembl147619 | (2s,3s)-n-[[2-methoxy-5-(1,3-thiazol-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine | COc1ccc(-c2nccs2)cc1CN[C@H]1CCCN[C@H]1c1ccccc1 | 9,929,728 | null | 1 | InChI=1S/C22H25N3OS/c1-26-20-10-9-17(22-24-12-13-27-22)14-18(20)15-25-19-8-5-11-23-21(19)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-14,19,21,23,25H,5,8,11,15H2,1H3/t19-,21-/m0/s1 | -1 | R13| | training | null | 60 | 53 |
B3DB_classification_3424 | schembl6227762 | (2s,3s)-n-[[5-(3,5-dimethylpyrazol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine | COc1ccc(-n2nc(C)cc2C)cc1CN[C@H]1CCCN[C@H]1c1ccccc1 | 18,717,934 | null | 1 | InChI=1S/C24H30N4O/c1-17-14-18(2)28(27-17)21-11-12-23(29-3)20(15-21)16-26-22-10-7-13-25-24(22)19-8-5-4-6-9-19/h4-6,8-9,11-12,14-15,22,24-26H,7,10,13,16H2,1-3H3/t22-,24-/m0/s1 | -1 | R13| | training | null | 60 | 53 |
B3DB_classification_3425 | schembl13875663 | (3s)-2-benzhydryl-n-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine | COc1ccc(C(C)(C)C)cc1CN[C@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1 | 57,660,201 | null | 1 | InChI=1S/C32H40N2O/c1-32(2,3)27-15-16-28(35-4)26(21-27)22-33-30-25-17-19-34(20-18-25)31(30)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3/t30-,31?/m0/s1 | -1 | R13| | training | null | 60 | 53 |
B3DB_classification_3426 | bqc3mqi0hr | 2-[3-[[[(2s,3s)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-4-methoxyphenyl]propan-2-ol | COc1ccc(C(C)(C)O)cc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1 | 10,073,453 | null | 1 | InChI=1S/C31H38N2O2/c1-31(2,34)26-14-15-27(35-3)25(20-26)21-32-29-24-16-18-33(19-17-24)30(29)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,20,24,28-30,32,34H,16-19,21H2,1-3H3/t29-,30-/m0/s1 | -1 | R13| | training | null | 60 | 53 |
B3DB_classification_3427 | ezlopitant | (2s,3s)-2-benzhydryl-n-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine | COc1ccc(C(C)C)cc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1 | 188,927 | null | 1 | InChI=1S/C31H38N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,22,25,29-32H,16-19,21H2,1-3H3/t30-,31-/m0/s1 | -1 | R13| | training | null | 60 | 53 |
B3DB_classification_3428 | schembl6556766 | (2s,3s)-n-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2-phenylpiperidin-3-amine | COc1ccc(C(C)C)cc1CN[C@H]1CCCN[C@H]1c1ccccc1 | 54,571,249 | null | 1 | InChI=1S/C22H30N2O/c1-16(2)18-11-12-21(25-3)19(14-18)15-24-20-10-7-13-23-22(20)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,16,20,22-24H,7,10,13,15H2,1-3H3/t20-,22-/m0/s1 | -1 | R13| | training | null | 60 | 53 |
B3DB_classification_3433 | schembl6554914 | n-(4,5-dimethyl-1,3-thiazol-2-yl)-n-[4-methoxy-3-[[[(2s,3s)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]methanesulfonamide | COc1ccc(N(c2nc(C)c(C)s2)S(C)(=O)=O)cc1CN[C@H]1CCCN[C@H]1c1ccccc1 | 54,491,112 | null | 1 | InChI=1S/C25H32N4O3S2/c1-17-18(2)33-25(28-17)29(34(4,30)31)21-12-13-23(32-3)20(15-21)16-27-22-11-8-14-26-24(22)19-9-6-5-7-10-19/h5-7,9-10,12-13,15,22,24,26-27H,8,11,14,16H2,1-4H3/t22-,24-/m0/s1 | -1 | R13| | training | null | 60 | 53 |
B3DB_classification_3434 | schembl6228099 | 1-[4-methoxy-3-[[[(2s,3s)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]pyrrolidin-2-one | COc1ccc(N2CCCC2=O)cc1CN[C@H]1CCCN[C@H]1c1ccccc1 | 54,283,995 | null | 1 | InChI=1S/C23H29N3O2/c1-28-21-12-11-19(26-14-6-10-22(26)27)15-18(21)16-25-20-9-5-13-24-23(20)17-7-3-2-4-8-17/h2-4,7-8,11-12,15,20,23-25H,5-6,9-10,13-14,16H2,1H3/t20-,23-/m0/s1 | -1 | R13| | training | null | 60 | 53 |
B3DB_classification_3436 | chembl343404 | (2s,3s)-n-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-3-amine | COc1ccc(S(C)(=O)=O)cc1CN[C@H]1CCCN[C@H]1c1ccccc1 | 10,761,962 | null | 1 | InChI=1S/C20H26N2O3S/c1-25-19-11-10-17(26(2,23)24)13-16(19)14-22-18-9-6-12-21-20(18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18,20-22H,6,9,12,14H2,1-2H3/t18-,20-/m0/s1 | -1 | R13| | training | null | 60 | 53 |
B3DB_classification_3474 | cp 99994 | (2s,3s)-n-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine | COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1 | 5,311,057 | null | 1 | InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1 | -1 | R13| | training | null | 60 | 53 |
B3DB_classification_3619 | (2s,3s)-n-[(2-methyl-6-propan-2-yloxy-1,3-benzothiazol-5-yl)methyl]-2-phenylpiperidin-3-amine | (2s,3s)-n-[(2-methyl-6-propan-2-yloxy-1,3-benzothiazol-5-yl)methyl]-2-phenylpiperidin-3-amine | Cc1nc2cc(CN[C@H]3CCCN[C@H]3c3ccccc3)c(OC(C)C)cc2s1 | 139,912,281 | null | 1 | InChI=1S/C23H29N3OS/c1-15(2)27-21-13-22-20(26-16(3)28-22)12-18(21)14-25-19-10-7-11-24-23(19)17-8-5-4-6-9-17/h4-6,8-9,12-13,15,19,23-25H,7,10-11,14H2,1-3H3/t19-,23-/m0/s1 | -1 | R13| | training | null | 60 | 53 |
B3DB_classification_3657 | schembl4918415 | (2s,3s)-n-[[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine | FC(F)Oc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1 | 10,001,941 | null | 1 | InChI=1S/C20H21F5N2O2/c21-19(22)28-17-9-8-15(29-20(23,24)25)11-14(17)12-27-16-7-4-10-26-18(16)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16,18-19,26-27H,4,7,10,12H2/t16-,18-/m0/s1 | -1 | R13| | training | null | 60 | 53 |
B3DB_classification_141 | ro65-7674 | 10-(benzenesulfonyl)-11-methylsulfanyl-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene | CSc1nn2c(N3CCNCC3)c3c(nc2c1S(=O)(=O)c1ccccc1)CCC3 | 6,918,479 | -1 | 1 | InChI=1S/C20H23N5O2S2/c1-28-19-17(29(26,27)14-6-3-2-4-7-14)18-22-16-9-5-8-15(16)20(25(18)23-19)24-12-10-21-11-13-24/h2-4,6-7,21H,5,8-13H2,1H3 | null | R18|R26|R27| | training | null | 61 | 1 |
B3DB_classification_143 | celecoxib, celebrex | 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide | Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 | 2,662 | -1 | 1 | InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25) | null | R18|R26|R27| | training | null | 62 | 1 |
B3DB_classification_144 | liarozole | 6-[(3-chlorophenyl)-imidazol-1-ylmethyl]-1h-benzimidazole | Clc1cccc(C(c2ccc3nc[nH]c3c2)n2ccnc2)c1 | 60,652 | -1 | 1 | InChI=1S/C17H13ClN4/c18-14-3-1-2-12(8-14)17(22-7-6-19-11-22)13-4-5-15-16(9-13)21-10-20-15/h1-11,17H,(H,20,21) | null | R2|R2|R25|R46| | training | null | 63 | 2 |
B3DB_classification_5969 | bifonazole | 1-[phenyl-(4-phenylphenyl)methyl]imidazole | c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1 | 2,378 | null | 0 | InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H | null | R23| | training | null | 63 | 2 |
B3DB_classification_145 | ridogrel | 5-[(z)-[pyridin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid | O=C(O)CCCCO/N=C(\c1cccnc1)c1cccc(C(F)(F)F)c1 | 5,362,391 | -1 | 1 | InChI=1S/C18H17F3N2O3/c19-18(20,21)15-7-3-5-13(11-15)17(14-6-4-9-22-12-14)23-26-10-2-1-8-16(24)25/h3-7,9,11-12H,1-2,8,10H2,(H,24,25)/b23-17- | null | R2|R2|R25|R46| | training | null | 64 | 1 |
B3DB_classification_147 | takle-2; l-779,450 | 2-chloro-5-(2-phenyl-5-pyridin-4-yl-1h-imidazol-4-yl)phenol | Oc1cc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)ccc1Cl | 9,950,176 | -1 | 1 | InChI=1S/C20H14ClN3O/c21-16-7-6-15(12-17(16)25)19-18(13-8-10-22-11-9-13)23-20(24-19)14-4-2-1-3-5-14/h1-12,25H,(H,23,24) | null | R18|R26|R27| | training | null | 65 | 1 |
B3DB_classification_156 | prazosin | [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone | COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC | 4,893 | -0.9 | 1 | InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) | null | R2|R2|R25|R46| | training | null | 66 | 8 |
B3DB_classification_232 | prazosin | [4-(6,7-dimethoxy-4-methylquinazolin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone | COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(C)c2cc1OC | 149,104,152 | -0.66 | 1 | InChI=1S/C20H22N4O4/c1-13-14-11-17(26-2)18(27-3)12-15(14)22-20(21-13)24-8-6-23(7-9-24)19(25)16-5-4-10-28-16/h4-5,10-12H,6-9H2,1-3H3 | null | R18|R26|R27| | training | null | 66 | 8 |
B3DB_classification_5185 | bunazosin | 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one | CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1 | 2,472 | null | 0 | InChI=1S/C19H27N5O3/c1-4-6-17(25)23-7-5-8-24(10-9-23)19-21-14-12-16(27-3)15(26-2)11-13(14)18(20)22-19/h11-12H,4-10H2,1-3H3,(H2,20,21,22) | null | R14| | training | null | 66 | 8 |
B3DB_classification_5304 | terazosin | [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone | COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC | 5,401 | null | 0 | InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22) | null | R14|R15|R23| | training | null | 66 | 8 |
B3DB_classification_5810 | alfuzosin | n-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]oxolane-2-carboxamide | COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC | 2,092 | null | 0 | InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) | null | R23| | training | null | 66 | 8 |
B3DB_classification_7414 | (s)-terazosin | [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(2s)-oxolan-2-yl]methanone | COc1cc2nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc(N)c2cc1OC | 969,465 | null | 1 | InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)/t14-/m0/s1 | null | R27| | training | null | 66 | 8 |
B3DB_classification_7415 | s-doxazosin | [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(3s)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone | COc1cc2nc(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC | 6,604,576 | null | 1 | InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)/t20-/m0/s1 | null | R27| | training | null | 66 | 8 |
B3DB_classification_7783 | doxazosin mesylate | [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone | COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC | 3,157 | null | 0 | InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26) | null | R14|R15|R23| | training | null | 66 | 8 |
B3DB_classification_158 | prednisone | null | C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CCC2(O)C(=O)CO | null | -0.9 | 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 | R18|R26|R27| | training | null | 67 | 1,012 |
B3DB_classification_281 | epicorticosterone | (8s,9s,10r,11r,13s,14s,17s)-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 | 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 | 256,277 | -0.5 | 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-/m0/s1 | null | R2|R2|R25|R27|R46| | training | null | 67 | 1,012 |
B3DB_classification_343 | 16a-fluoroestradiol | 16-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol | CC12CCC3c4ccc(O)cc4CCC3C1CC(F)C2O | 14,211,618 | -0.3 | 1 | InChI=1S/C18H23FO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3 | null | R3|R38|R25|R41|R40|R2|R2|R27|R21|R27|R43|R46|R47| | training | null | 67 | 1,012 |
B3DB_classification_346 | 16alpha-fluoroestradiol | (8r,9s,13s,14s,16s,17r)-16-fluoro-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]1C[C@H](F)[C@@H]2O | 67,101 | -0.3 | 1 | InChI=1S/C18H23FO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17+,18+/m1/s1 | null | R8|R21| | training | null | 67 | 1,012 |
B3DB_classification_393 | cortisol | (8s,9s,10r,11s,13s,14s,17r)-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 | 5,754 | -0.22 | 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-/m0/s1 | null | R20| | training | null | 67 | 1,012 |
B3DB_classification_394 | cortisol | (8r,9s,10r,11s,13s,14s,17r)-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 | 12,304,010 | -0.22 | 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 | R2|R2|R25|R27|R46| | training | null | 67 | 1,012 |
B3DB_classification_421 | prednisolone | (8s,9s,10r,13s,14s,17r)-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]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO | 11,245,343 | -0.18 | 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 | R2|R2|R25|R27|R46| | training | null | 67 | 1,012 |
B3DB_classification_422 | prednisolone | (8s,9s,10r,11s,13s,14s,17r)-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 | 5,755 | -0.18 | 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 | R20| | training | null | 67 | 1,012 |
B3DB_classification_438 | dexamethasone | (8s,9r,10s,11s,13s,14s,16r,17r)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | 5,743 | -0.15 | 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 | R47|R20|R25| | training | null | 67 | 1,012 |
B3DB_classification_472 | progesterone | (8s,9s,10r,13s,14s,17s)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one | CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 5,994 | -0.1 | 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 | R2|R2|R20|R25|R27|R46| | training | null | 67 | 1,012 |
B3DB_classification_549 | testosterone | 17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one | CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12 | 5,408 | 0 | 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 | null | R2|R2|R25|R27|R46| | training | null | 67 | 1,012 |
B3DB_classification_781 | tibolone | null | C#CC1(O)CCC2C3C(C)CC4=C(CCC(=O)C4)C3CCC21 | null | 0.4 | 1 | InChI=1S/C20H26O2/c1-3-20(22)9-8-17-18(20)7-6-16-15-5-4-14(21)11-13(15)10-12(2)19(16)17/h1,12,16-19,22H,4-11H2,2H3 | null | R18|R26|R27| | training | null | 67 | 1,012 |
B3DB_classification_782 | tibolone | 17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one | C#CC1(O)CCC2C3C(C)CC4=C(CCC(=O)C4)C3CCC21C | 5,470 | 0.4 | 1 | InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3 | null | R3|R4|R12|R25|R27|R35|R36|R38|R41|R43|R46|R47|R49|R50|R2|R2|R27|R40| | training | null | 67 | 1,012 |
B3DB_classification_783 | tibolone | (7r,8r,9s,13s,14s,17r)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one | C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C | 444,008 | 0.4 | 1 | InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1 | null | R5|R21|R39|R44|R8| | training | null | 67 | 1,012 |
B3DB_classification_1069 | nivazol(nivacortol) | (1s,14s,17r)-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#C[C@]1(O)CC[C@H]2C3CCC4=Cc5c(cnn5-c5ccc(F)cc5)CC4(C)[C@H]3CCC21C | 32,336 | null | 1 | InChI=1S/C28H31FN2O/c1-4-28(32)14-12-24-22-10-5-19-15-25-18(16-26(19,2)23(22)11-13-27(24,28)3)17-30-31(25)21-8-6-20(29)7-9-21/h1,6-9,15,17,22-24,32H,5,10-14,16H2,2-3H3/t22?,23-,24-,26?,27?,28-/m0/s1 | -1 | R1|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1070 | norethindrone | (8r,9s,10r,13s,14s,17r)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one | C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C | 6,230 | null | 0 | InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1 | -1 | R1|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1071 | ethinyl estradiol | (8r,9s,13s,14s,17r)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-3,17-diol | C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C | 5,991 | null | 0 | InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1 | -1 | R1|R7|R27|R29|R30| | training | null | 67 | 1,012 |
B3DB_classification_1072 | mestranol | (8r,9s,13s,14s,17r)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-ol | C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C | 6,291 | null | 0 | InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1 | -1 | R1|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1084 | nicocortonida | [2-[(1r,2r,10r,11s,12s,14s,15r)-12-hydroxy-10,14-dimethyl-7-oxo-17-[(z)-prop-1-enyl]-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-15-yl]-2-oxoethyl] pyridine-4-carboxylate | C/C=C\C1O[C@]2(C(=O)COC(=O)c3ccncc3)CC[C@@]3(O1)[C@@H]1CCC4=CC(=O)CC[C@]4(C)[C@H]1[C@@H](O)C[C@]23C | 6,436,148 | null | 1 | InChI=1S/C31H37NO7/c1-4-5-25-38-30-12-13-31(39-25,24(35)18-37-27(36)19-9-14-32-15-10-19)29(30,3)17-23(34)26-22(30)7-6-20-16-21(33)8-11-28(20,26)2/h4-5,9-10,14-16,22-23,25-26,34H,6-8,11-13,17-18H2,1-3H3/b5-4-/t22-,23+,25?,26-,28+,29+,30-,31+/m1/s1 | -1 | R1|R6|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1090 | isoprednidene | (17r)-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)[C@@]1(O)C(=O)CO | 71,888 | null | 1 | InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h4-5,9,15-17,19,23,25,27H,1,6-8,10-11H2,2-3H3/t15?,16?,17?,19?,20?,21?,22-/m0/s1 | -1 | R1|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1091 | prednylidene | 11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one | C=C1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1(O)C(=O)CO | 11,740 | null | 1 | InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,15-17,19,23,25,27H,1,4-5,8,10-11H2,2-3H3 | -1 | R1|R19|R27|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1094 | fluprednidene | (8s,9r,10s,13s,14s,17r)-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=C1C[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)CO | 92,921 | null | 1 | InChI=1S/C22H27FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,15-17,24,26,28H,1,4-5,8,10-11H2,2-3H3/t15-,16-,17?,19-,20-,21-,22-/m0/s1 | -1 | R1|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1104 | acrocinonide | (4r,8s)-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=CC1O[C@@H]2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)[C@]2(C(=O)CO)O1 | 176,868 | null | 1 | InChI=1S/C24H29FO6/c1-4-20-30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,2)23(15,25)17(28)11-22(16,3)24(19,31-20)18(29)12-26/h4,7-9,15-17,19-20,26,28H,1,5-6,10-12H2,2-3H3/t15?,16?,17?,19-,20?,21?,22?,23?,24-/m1/s1 | -1 | R1|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1131 | mifepristone | (8s,11r,13s,14s,17s)-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#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C | 55,245 | 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/t24-,25+,26-,28-,29-/m0/s1 | -1 | R1|R9|R24|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1132 | deprodone | 17-acetyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-one | CC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C | 89,339 | 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 | -1 | R1|R19|R27|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1133 | algestone-acetonide | 8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one | CC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)CCC4(C)C3CCC12C | 21,075 | 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 | -1 | R1|R19|R27|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1135 | endrysone (endrisone) | 17-acetyl-11-hydroxy-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one | CC(=O)C1CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3C(O)CC12C | 37,049 | 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 | -1 | R1|R19|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1136 | pregnenolone-succinate | 4-[(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl)oxy]-4-oxobutanoic acid | CC(=O)C1CCC2C3CC=C4CC(OC(=O)CCC(=O)O)CCC4(C)C3CCC12C | 20,728 | 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) | -1 | R1|R19|R27|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1159 | schembl1006384 | [(4s,6r,8s,9s,10r,13r,14s,17r)-4,6-dibromo-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate | CC(=O)OC1CC[C@@]2(C)C([C@@H]1Br)[C@H](Br)C[C@H]1[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]12 | 170,366 | null | 1 | InChI=1S/C29H48Br2O2/c1-17(2)8-7-9-18(3)21-10-11-22-20-16-24(30)26-27(31)25(33-19(4)32)13-15-29(26,6)23(20)12-14-28(21,22)5/h17-18,20-27H,7-16H2,1-6H3/t18-,20+,21-,22+,23+,24-,25?,26?,27-,28-,29-/m1/s1 | -1 | R1|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1160 | cormethasoneacetate (cormetasone-acetate) | [2-oxo-2-(6,6,9-trifluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-8,11,12,14,15,16-hexahydro-7h-cyclopenta[a]phenanthren-17-yl)ethyl] acetate | CC(=O)OCC(=O)C1(O)C(C)CC2C3CC(F)(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C | 71,437,196 | 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 | -1 | R1|R19|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1161 | fluazacort | [2-[(12r)-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)[C@@]3(F)C(O)CC12C | 29,845 | null | 1 | InChI=1S/C25H30FNO6/c1-13-27-25(20(31)12-32-14(2)28)21(33-13)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30H,5-6,10-12H2,1-4H3/t17?,18?,19?,21?,22?,23?,24-,25?/m0/s1 | -1 | R1|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1163 | dichlorisone-acetate | [2-[(9r,17r)-9,11-dichloro-17-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)[C@@]1(O)CCC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(Cl)C(Cl)CC21C | 6,605 | null | 1 | InChI=1S/C23H28Cl2O5/c1-13(26)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(27)6-8-20(14,2)23(17,25)18(24)11-21(16,22)3/h6,8,10,16-18,29H,4-5,7,9,11-12H2,1-3H3/t16?,17?,18?,20?,21?,22-,23-/m0/s1 | -1 | R1|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1164 | isoflupredone-acetate | [2-[(8s,9r,10s,11s,13s,14s,17r)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate | CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 224,246 | null | 1 | InChI=1S/C23H29FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h6,8,10,16-18,27,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1 | -1 | R1|R6|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1165 | prednisolone acetate | [2-[(8s,9s,10r,11s,13s,14s,17r)-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)[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 | 5,834 | null | 1 | InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 | -1 | R1|R6|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1166 | fludrocortisone acetate | [2-[(8s,9r,10s,11s,13s,14s,17r)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate | CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 225,609 | null | 1 | InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1 | -1 | R1|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1167 | cortisone acetate | [2-[(8s,9s,10r,13s,14s,17r)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate | CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C | 5,745 | null | 1 | InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1 | -1 | R1|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1168 | hydrocortisone-acetate | [2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate | CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C | 5,744 | null | 1 | InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 | -1 | R1|R6|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1169 | methylprednisolone-acetate | [2-[(6s,8s,9s,10r,11s,13s,14s,17r)-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)[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 | 5,877 | 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 | -1 | R1|R6|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1170 | chloroprednisone-acetate | [2-[(6s,8s,9s,10r,13s,14s,17r)-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)[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 | 235,970 | null | 1 | InChI=1S/C23H27ClO6/c1-12(25)30-11-19(28)23(29)7-5-15-14-9-17(24)16-8-13(26)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h4,6,8,14-15,17,20,29H,5,7,9-11H2,1-3H3/t14-,15-,17-,20+,21-,22-,23-/m0/s1 | -1 | R1|R1|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1171 | betamethasone-acetate | [2-[(8s,9r,10s,11s,13s,14s,16s,17r)-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)[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 | 443,967 | 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 | -1 | R1|R6|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1172 | cortivazol | [2-[(1s,2r,13s,14s,16r,17r,18s,20s)-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)[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 | 66,249 | null | 1 | InChI=1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23+,25+,27+,29-,30+,31+,32+/m1/s1 | -1 | R1|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1173 | paramethasone-acetate | [2-[(6s,8s,9s,10r,11s,13s,14s,16r,17r)-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)[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 | 443,928 | null | 1 | InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21-,22+,23+,24+/m1/s1 | -1 | R1|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1174 | triamcinolone-diacetate | [2-[(8s,9r,10s,11s,13s,14s,16r,17s)-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)[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 | 6,216 | null | 1 | InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-,25+/m0/s1 | -1 | R1|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1175 | betamethasone-acetate(dexamethasone-acetate) | [(8s,9r,10s,11s,13s,14s,16s,17r)-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)[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 | 111,080 | 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-/m0/s1 | -1 | R1|R6|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1176 | dexamethasone-acefurate | [(8s,9r,10s,11s,13s,14s,16r,17r)-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)[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 | 656,777 | null | 1 | InChI=1S/C29H33FO8/c1-16-12-21-20-8-7-18-13-19(32)9-10-26(18,3)28(20,30)23(33)14-27(21,4)29(16,24(34)15-37-17(2)31)38-25(35)22-6-5-11-36-22/h5-6,9-11,13,16,20-21,23,33H,7-8,12,14-15H2,1-4H3/t16-,20+,21+,23+,26+,27+,28+,29+/m1/s1 | -1 | R1|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1177 | diflorasone diacetate | [2-[(6s,8s,9r,10s,11s,13s,14s,16s,17r)-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)[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 | 71,414 | 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 | -1 | R1|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1178 | deflazacort | [2-[(1s,2s,4r,8s,9s,11s,12s,13r)-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)[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 | 189,821 | null | 1 | InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22+,23-,24-,25+/m0/s1 | -1 | R1|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1179 | cutisterol | [2-[(4r,8s,12r)-16-(2-chloroethoxy)-12-fluoro-19-formyl-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate | CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3CC(C=O)=C4C=C(OCCCl)CCC4(C)[C@@]3(F)C(O)CC12C | 17,794 | null | 1 | InChI=1S/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20?,21?,22?,24-,26?,27?,28+,29-/m1/s1 | -1 | R1|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1180 | 4533-89-5 | [2-[(4r,8s,12s,19s)-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)[C@@]12OC(C)(C)O[C@@H]1CC1C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@H]3C(O)CC12C | 20,629 | null | 1 | InChI=1S/C26H33FO7/c1-13(28)32-12-20(31)26-21(33-23(2,3)34-26)10-16-15-9-18(27)17-8-14(29)6-7-24(17,4)22(15)19(30)11-25(16,26)5/h6-8,15-16,18-19,21-22,30H,9-12H2,1-5H3/t15?,16?,18-,19?,21+,22+,24?,25?,26+/m0/s1 | -1 | R1|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1181 | cicortonide | [2-[(2s,4r,8s,12r)-16-(2-chloroethoxy)-19-cyano-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate | CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1C3CC(C#N)=C4C=C(OCCCl)CCC4(C)[C@@]3(F)C(O)CC12C | 193,972 | null | 1 | InChI=1S/C29H37ClFNO7/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/h11,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20-,21?,22?,24+,26?,27?,28-,29+/m0/s1 | -1 | R1|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1182 | fluocinonide | [2-[(1s,2s,4r,8s,9s,11s,12r,13s,19s)-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)[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 | 9,642 | 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 | -1 | R1|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1183 | amcinonide | [2-[(1s,2s,4r,8s,9s,11s,12r,13s)-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)[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 | 443,958 | null | 1 | InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1 | -1 | R1|R6|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1184 | clocortolone-acetate | [2-[(6s,8s,10s,11s,13s,14s,16r,17s)-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)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3(Cl)[C@@H](O)C[C@@]21C | 3,037,082 | 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?/m1/s1 | -1 | R1|R27|R30| | training | null | 67 | 1,012 |
B3DB_classification_1197 | fluperolone acetate | [(2s)-1-[(8s,9r,10s,11s,13s,14s,17r)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-oxopropan-2-yl] acetate | 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 | 66,257 | null | 1 | InChI=1S/C24H31FO6/c1-13(31-14(2)26)20(29)23(30)10-8-17-18-6-5-15-11-16(27)7-9-21(15,3)24(18,25)19(28)12-22(17,23)4/h7,9,11,13,17-19,28,30H,5-6,8,10,12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1 | -1 | R1|R6|R27|R30| | training | null | 67 | 1,012 |
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