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_60 | sbb079053 | 1h-imidazo[1,2-a]pyridin-4-ium-2-ylmethanamine | NCc1c[n+]2ccccc2[nH]1 | 2,050,078 | -1.4 | 0 | InChI=1S/C8H9N3/c9-5-7-6-11-4-2-1-3-8(11)10-7/h1-4,6H,5,9H2/p+1 | null | R8| | training | null | 31 | 1 |
B3DB_classification_63 | 1,3-dimethyl-2-(2-methylphenylimino)imidazolidine | 1,3-dimethyl-n-(2-methylphenyl)imidazolidin-2-imine | Cc1ccccc1N=C1N(C)CCN1C | 12,032,949 | -1.39 | 0 | InChI=1S/C12H17N3/c1-10-6-4-5-7-11(10)13-12-14(2)8-9-15(12)3/h4-7H,8-9H2,1-3H3 | null | R8| | training | null | 32 | 2 |
B3DB_classification_76 | n-(2,4-dimethylphenyl)-1,3-dimethylimidazolidin-2-imine | n-(2,4-dimethylphenyl)-1,3-dimethylimidazolidin-2-imine | Cc1ccc(N=C2N(C)CCN2C)c(C)c1 | 21,675,832 | -1.3 | 0 | InChI=1S/C13H19N3/c1-10-5-6-12(11(2)9-10)14-13-15(3)7-8-16(13)4/h5-6,9H,7-8H2,1-4H3 | null | R8| | training | null | 32 | 2 |
B3DB_classification_65 | atorvastatin | (3r,5r)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid | CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O | 60,823 | -1.36 | 0 | InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 | null | R18|R26|R27| | training | null | 33 | 13 |
B3DB_classification_1281 | fluvastatin | (e,3s,5s)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid | CC(C)n1c(/C=C/[C@@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 | 6,347,538 | null | 1 | InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19+/m1/s1 | -1 | R1|R13|R24|R27|R30| | training | null | 33 | 13 |
B3DB_classification_1998 | cerivastatin | (e,3r,5s)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid | COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1 | 446,156 | null | 1 | InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1 | -1 | R1|R6|R27|R30| | training | null | 33 | 13 |
B3DB_classification_3382 | zinc3830519 | (e,3s,5s)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid | COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@H](O)CC(=O)O)c1-c1ccc(F)cc1 | 6,540,470 | null | 1 | InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20+/m1/s1 | -1 | R13| | training | null | 33 | 13 |
B3DB_classification_4533 | cerivastatin | 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid | COCc1c(C(C)C)nc(C(C)C)c(C=CC(O)CC(O)CC(=O)O)c1-c1ccc(F)cc1 | 2,676 | null | 1 | InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32) | -1 | R19|R27| | training | null | 33 | 13 |
B3DB_classification_5130 | rosuvastatin | 7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid | CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O | 4,979,943 | null | 0 | InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30) | null | R14| | training | null | 33 | 13 |
B3DB_classification_5638 | atorvastatin | 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid | CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O | 2,250 | null | 0 | InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40) | null | R23| | training | null | 33 | 13 |
B3DB_classification_5643 | rosuvastatin | (e)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid | CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/C(O)CC(O)CC(=O)O | 6,239,562 | null | 0 | InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+ | null | R23| | training | null | 33 | 13 |
B3DB_classification_5644 | chebi:38562 | (e)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid | CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 | 5,353,627 | null | 0 | InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+ | null | R23| | training | null | 33 | 13 |
B3DB_classification_6481 | zinc8101062 | (e,3s,5r)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid | COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c1-c1ccc(F)cc1 | 92,328,084 | null | 1 | InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m0/s1 | null | R24|R27|R30| | training | null | 33 | 13 |
B3DB_classification_6995 | fluvastatin sodium anti-isomer free acid | (e,3r,5r)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid | CC(C)n1c(/C=C/[C@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 | 9,887,837 | null | 1 | InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19+/m0/s1 | null | R27| | training | null | 33 | 13 |
B3DB_classification_6996 | fluvastatin | (e,3s,5r)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid | CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 | 1,548,972 | null | 1 | InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m0/s1 | null | R27|R30| | training | null | 33 | 13 |
B3DB_classification_7727 | rosuvastatin | (e,3r,5s)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid | CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O | 446,157 | null | 1 | InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1 | null | R34| | training | null | 33 | 13 |
B3DB_classification_73 | sb-271406 | 5-chloro-n-(4-methoxy-3-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide | COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1 | 5,312,149 | -1.3 | 0 | InChI=1S/C20H22ClN3O3S2/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-15-4-5-18(27-2)17(12-15)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3 | null | R18|R26|R27| | training | null | 34 | 2 |
B3DB_classification_272 | sb-357134 | n-(2,5-dibromo-3-fluorophenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide | COc1ccc(S(=O)(=O)Nc2cc(Br)cc(F)c2Br)cc1N1CCNCC1 | 6,918,553 | -0.52 | 1 | InChI=1S/C17H18Br2FN3O3S/c1-26-16-3-2-12(10-15(16)23-6-4-21-5-7-23)27(24,25)22-14-9-11(18)8-13(20)17(14)19/h2-3,8-10,21-22H,4-7H2,1H3 | null | R18|R26|R27| | training | null | 34 | 2 |
B3DB_classification_74 | indomethacin | 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid | COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 | 3,715 | -1.3 | 0 | InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) | null | R5|R2|R2|R3|R3|R8|R11|R12|R17|R18|R21|R25|R26|R27|R27|R35|R36|R38|R41|R43|R46|R47|R49|R49|R50|R40| | training | null | 35 | 9 |
B3DB_classification_87 | schembl13579049 | 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-2,3-dihydroindol-3-yl]acetic acid | COc1ccc2c(c1)C(CC(=O)O)C(C)N2C(=O)c1ccc(Cl)cc1 | 53,394,319 | -1.26 | 0 | InChI=1S/C19H18ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9,11,15H,10H2,1-2H3,(H,22,23) | null | R2|R2|R8| | training | null | 35 | 9 |
B3DB_classification_88 | zinc27644005 | 2-[(2s,3r)-1-(4-chlorobenzoyl)-5-methoxy-2-methyl-2,3-dihydroindol-3-yl]acetic acid | COc1ccc2c(c1)[C@@H](CC(=O)O)[C@H](C)N2C(=O)c1ccc(Cl)cc1 | 35,025,677 | -1.26 | 0 | InChI=1S/C19H18ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9,11,15H,10H2,1-2H3,(H,22,23)/t11-,15-/m0/s1 | null | R47|R48| | training | null | 35 | 9 |
B3DB_classification_3448 | zinc27643987 | 2-[(2s,3s)-1-(4-chlorobenzoyl)-5-methoxy-2-methyl-2,3-dihydroindol-3-yl]acetic acid | COc1ccc2c(c1)[C@H](CC(=O)O)[C@H](C)N2C(=O)c1ccc(Cl)cc1 | 35,025,660 | null | 0 | InChI=1S/C19H18ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9,11,15H,10H2,1-2H3,(H,22,23)/t11-,15+/m0/s1 | -1 | R13| | training | null | 35 | 9 |
B3DB_classification_5202 | proglumide | 4-benzamido-5-(dipropylamino)-5-oxopentanoic acid | CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1 | 4,922 | null | 0 | InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22) | null | R14| | training | null | 35 | 9 |
B3DB_classification_5203 | proglumetacin | 3-[4-[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl]piperazin-1-yl]propyl 4-benzamido-5-(dipropylamino)-5-oxopentanoate | CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1 | 4,921 | null | 0 | InChI=1S/C46H58ClN5O8/c1-5-21-51(22-6-2)46(57)40(48-44(55)34-11-8-7-9-12-34)18-20-42(53)59-29-10-23-49-24-26-50(27-25-49)28-30-60-43(54)32-38-33(3)52(41-19-17-37(58-4)31-39(38)41)45(56)35-13-15-36(47)16-14-35/h7-9,11-17,19,31,40H,5-6,10,18,20-30,32H2,1-4H3,(H,48,55) | null | R14| | training | null | 35 | 9 |
B3DB_classification_5313 | acemetacin | 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid | COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 | 1,981 | null | 0 | InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25) | null | R14| | training | null | 35 | 9 |
B3DB_classification_5314 | indometacin | 3,7,11-trimethyldodeca-2,6,10-trienyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate | COc1ccc2c(c1)c(CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1 | 3,716 | null | 0 | InChI=1S/C34H40ClNO4/c1-23(2)9-7-10-24(3)11-8-12-25(4)19-20-40-33(37)22-30-26(5)36(32-18-17-29(39-6)21-31(30)32)34(38)27-13-15-28(35)16-14-27/h9,11,13-19,21H,7-8,10,12,20,22H2,1-6H3 | null | R14| | training | null | 35 | 9 |
B3DB_classification_7426 | schembl18133072 | 2-(1-benzoyl-5-methoxyindol-3-yl)acetic acid | COc1ccc2c(c1)c(CC(=O)O)cn2C(=O)c1ccccc1 | 122,605,744 | null | 1 | InChI=1S/C18H15NO4/c1-23-14-7-8-16-15(10-14)13(9-17(20)21)11-19(16)18(22)12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3,(H,20,21) | null | R27| | training | null | 35 | 9 |
B3DB_classification_78 | schembl1704876 | n-(2,6-dichlorophenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide | Cc1nc(Nc2ncc(C(=O)Nc3c(Cl)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 | 16,655,839 | -1.3 | 0 | InChI=1S/C21H23Cl2N7O2S/c1-13-25-17(11-18(26-13)30-7-5-29(6-8-30)9-10-31)27-21-24-12-16(33-21)20(32)28-19-14(22)3-2-4-15(19)23/h2-4,11-12,31H,5-10H2,1H3,(H,28,32)(H,24,25,26,27) | null | R18|R26|R27| | training | null | 36 | 2 |
B3DB_classification_5864 | dasatinib | n-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide | Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 | 3,062,316 | null | 0 | InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) | null | R23| | training | null | 36 | 2 |
B3DB_classification_79 | diclazuril | 2-(4-chlorophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile | N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl | 456,389 | -1.3 | 0 | InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26) | null | R2|R2|R25|R46| | training | null | 37 | 1 |
B3DB_classification_80 | compound-9 | 3-[[1-(aminomethyl)cyclohexyl]methyl]-4h-1,2,4-oxadiazol-5-one | NCC1(Cc2noc(=O)[nH]2)CCCCC1 | 135,529,433 | -1.3 | 0 | InChI=1S/C10H17N3O2/c11-7-10(4-2-1-3-5-10)6-8-12-9(14)15-13-8/h1-7,11H2,(H,12,13,14) | null | R18|R26|R27| | training | null | 38 | 1 |
B3DB_classification_82 | 17 zm0241385 | 4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol | Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12 | 176,407 | -1.3 | 0 | InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22) | null | R47| | training | null | 39 | 1 |
B3DB_classification_97 | digoxin | 3-[(3s,5r,8r,9s,10s,12r,13s,14s)-3-[(2r,4s,5s,6r)-5-[(2s,4s,5s,6r)-5-[(2s,4s,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2h-furan-5-one | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)C(C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | 30,322 | -1.23 | 0 | InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25?,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,3... | null | R8|R21| | training | null | 40 | 13 |
B3DB_classification_100 | cogoxin | 3-[3-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2h-furan-5-one | CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O | 3,062 | -1.2 | 0 | InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3 | null | R47|R2|R2|R25|R27|R40| | training | null | 40 | 13 |
B3DB_classification_2130 | digitoxin | 3-[(3s,5r,8r,9s,10s,13r,14s,17s)-3-[(2r,4s,5s,6r)-5-[(2s,4s,5s,6r)-5-[(2s,4s,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2h-furan-5-one | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | 6,281 | null | 0 | InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26+,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,... | -1 | R1|R27|R30| | training | null | 40 | 13 |
B3DB_classification_2131 | digoxin | 3-[(3s,5r,8r,9s,10s,12r,13s,14s,17r)-3-[(2r,4s,5s,6r)-5-[(2s,4s,5s,6r)-5-[(2s,4s,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2h-furan-5-one | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | 2,724,385 | null | 0 | InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,3... | -1 | R1|R15|R27|R30|R34| | training | null | 40 | 13 |
B3DB_classification_3522 | null | null | C[C@@H]1O[C@@H](O[C@@H]2[C@H](C)O[C@@H](O[C@@H]3[C@H](C)O[C@H](O[C@H]4CCC5(C)[C@@H](CC[C@H]6[C@@H]5CCC5(C)[C@H](C7=CC(=O)OC7)CCC65O)C4)C[C@@H]3O)C[C@@H]2O)C[C@H](O)[C@@H]1O | null | null | 0 | InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25-,26-,27-,28-,29-,30-,31-,33+,34-,35-,36+,37+,38+,... | -1 | R13| | training | null | 40 | 13 |
B3DB_classification_3523 | null | null | C[C@@H]1O[C@@H](O[C@@H]2[C@H](C)O[C@@H](O[C@@H]3[C@H](C)O[C@H](O[C@H]4CCC5(C)[C@@H](CC[C@H]6[C@@H]5C[C@H](O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)C[C@@H]3O)C[C@@H]2O)C[C@H](O)[C@@H]1O | null | null | 0 | InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24-,25?,26-,27-,28-,29-,30-,31-,33+,34-,35-,36+,3... | -1 | R13| | training | null | 40 | 13 |
B3DB_classification_4953 | digoxin | null | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | null | null | 0 | InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23?,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,3... | null | R6| | training | null | 40 | 13 |
B3DB_classification_5094 | acetyldigitoxin | [(2r,3r,4s,6s)-3-hydroxy-6-[(2r,3s,4s,6s)-4-hydroxy-6-[(2r,3s,4s,6r)-4-hydroxy-6-[[(3s,5r,8r,9s,10s,13r,14s,17r)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2h-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate | CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O | 5,284,512 | null | 0 | InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-... | null | R14| | training | null | 40 | 13 |
B3DB_classification_5669 | digoxin | null | CC1CC(O)CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)O1 | null | null | 0 | InChI=1S/C41H64O13/c1-20-12-25(42)15-34(49-20)53-37-22(3)51-36(18-31(37)44)54-38-21(2)50-35(17-30(38)43)52-26-8-10-39(4)24(14-26)6-7-28-29(39)16-32(45)40(5)27(9-11-41(28,40)47)23-13-33(46)48-19-23/h13,20-22,24-32,34-38,42-45,47H,6-12,14-19H2,1-5H3 | null | R23| | training | null | 40 | 13 |
B3DB_classification_5677 | mls002702983 | 3-[1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-2h-furan-5-one | CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O | 4,605 | null | 0 | InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3 | null | R23| | training | null | 40 | 13 |
B3DB_classification_6580 | null | null | C[C@@H]1O[C@H](O[C@H]2[C@H](C)O[C@H](O[C@H]3[C@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@@H](CC[C@@H]6[C@@H]5C[C@H](O)[C@@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@@]65O)C4)O[C@H]3C)C[C@@H]2O)C[C@H](O)[C@H]1O | null | null | 0 | InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24-,25+,26+,27-,28-,29+,30-,31-,33-,34+,35+,36-,3... | null | R24| | training | null | 40 | 13 |
B3DB_classification_6869 | null | null | C=C[C@@]12CC[C@@H](O[C@H]3C[C@@H](OC)[C@@H](O)[C@H](C)O3)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O | null | null | 1 | InChI=1S/C31H46O8/c1-5-29-11-6-20(39-26-15-24(36-4)27(33)18(2)38-26)16-30(29,34)12-8-23-22(29)7-10-28(3)21(9-13-31(23,28)35)19-14-25(32)37-17-19/h5,14,18,20-24,26-27,33-35H,1,6-13,15-17H2,2-4H3/t18-,20+,21-,22-,23+,24+,26-,27-,28+,29-,30+,31+/m0/s1 | null | R27| | training | null | 40 | 13 |
B3DB_classification_7558 | digoxin | null | C[C@H]1O[C@H](O[C@H]2[C@H](O)C[C@H](O[C@H]3[C@H](O)C[C@@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@H]6[C@H]5C[C@H](O)[C@@]5(C)[C@H](C7=CC(=O)OC7)CC[C@@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | null | null | 0 | InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23+,24+,25+,26+,27-,28+,29-,30-,31+,33-,34-,35+,36-,3... | null | R27|R30| | training | null | 40 | 13 |
B3DB_classification_98 | compound 5 | null | CO[C@H]1CN(CC2Cc3ccc(NC(=O)C(C)C)cc3C2)CCC1n1c(C)nc2cc(C)ccc21 | null | -1.22 | 0 | InChI=1S/C29H38N4O2/c1-18(2)29(34)31-24-8-7-22-13-21(14-23(22)15-24)16-32-11-10-27(28(17-32)35-5)33-20(4)30-25-12-19(3)6-9-26(25)33/h6-9,12,15,18,21,27-28H,10-11,13-14,16-17H2,1-5H3,(H,31,34)/t21?,27?,28-/m0/s1 | null | R18|R26|R27| | training | null | 41 | 2 |
B3DB_classification_512 | compound-10 | null | CO[C@@H]1CN(CC2Cc3ccc(C#N)cc3C2)CCC1n1c(C(C)(C)O)nc2cc(C)ccc21 | null | -0.05 | 1 | InChI=1S/C28H34N4O2/c1-18-5-8-24-23(11-18)30-27(28(2,3)33)32(24)25-9-10-31(17-26(25)34-4)16-20-13-21-7-6-19(15-29)12-22(21)14-20/h5-8,11-12,20,25-26,33H,9-10,13-14,16-17H2,1-4H3/t20?,25?,26-/m1/s1 | null | R18|R26|R27| | training | null | 41 | 2 |
B3DB_classification_105 | y-g12 (bbcpd10) | 4-(3-amino-1h-1,2,4-triazol-5-yl)-n,n-dimethylpyridin-2-amine | CN(C)c1cc(-c2n[nH]c(N)n2)ccn1 | 12,889,418 | -1.17 | 0 | InChI=1S/C9H12N6/c1-15(2)7-5-6(3-4-11-7)8-12-9(10)14-13-8/h3-5H,1-2H3,(H3,10,12,13,14) | null | R40|R2|R2|R3|R4|R8|R12|R18|R20|R21|R25|R26|R27|R27|R35|R36|R38|R41|R43|R46|R47|R48|R49|R49| | training | null | 42 | 2 |
B3DB_classification_6372 | null | null | CN(C)c1cc(C2=N[C@H](N)NN2)ccn1 | null | null | 0 | InChI=1S/C9H14N6/c1-15(2)7-5-6(3-4-11-7)8-12-9(10)14-13-8/h3-5,9,14H,10H2,1-2H3,(H,12,13)/t9-/m0/s1 | null | R24| | training | null | 42 | 2 |
B3DB_classification_107 | chembl1950329 | n-[1-(cyclohexylmethyl)-2-[(5-ethoxypyridin-2-yl)methyl]benzimidazol-5-yl]-n-methylthiophene-2-sulfonamide | CCOc1ccc(Cc2nc3cc(N(C)S(=O)(=O)c4cccs4)ccc3n2CC2CCCCC2)nc1 | 57,390,958 | -1.15 | 0 | InChI=1S/C27H32N4O3S2/c1-3-34-23-13-11-21(28-18-23)16-26-29-24-17-22(30(2)36(32,33)27-10-7-15-35-27)12-14-25(24)31(26)19-20-8-5-4-6-9-20/h7,10-15,17-18,20H,3-6,8-9,16,19H2,1-2H3 | null | R2|R2|R25|R27|R46| | training | null | 43 | 1 |
B3DB_classification_108 | az599 | [5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1h-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone | CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2 | 24,894,028 | -1.15 | 0 | InChI=1S/C25H35N3O4S/c1-3-33(30,31)28-23-5-4-19(25(29)26-11-6-18(2)7-12-26)16-21(23)22-17-27(13-8-24(22)28)20-9-14-32-15-10-20/h4-5,16,18,20H,3,6-15,17H2,1-2H3 | null | R2|R2|R25|R27|R46| | training | null | 44 | 2 |
B3DB_classification_454 | chembl1950330 | [2-(cyclopropylmethyl)-5-prop-2-enyl-3,4-dihydro-1h-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone | C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(CC1CC1)CC2 | 11,502,034 | -0.13 | 1 | InChI=1S/C25H33N3O/c1-3-11-28-23-7-6-20(25(29)27-13-8-18(2)9-14-27)15-21(23)22-17-26(12-10-24(22)28)16-19-4-5-19/h3,6-7,15,18-19H,1,4-5,8-14,16-17H2,2H3 | null | R2|R2|R25|R27|R46| | training | null | 44 | 2 |
B3DB_classification_109 | miltefosine | hexadecyl 2-(trimethylazaniumyl)ethyl phosphate | CCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C | 3,600 | -1.14 | 0 | InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3/p+1 | null | R20|R2|R2|R25|R46| | training | null | 45 | 2 |
B3DB_classification_213 | 2-o-methyl-paf (c) | (2-methoxy-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate | CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC | 1,393 | -0.7 | 1 | InChI=1S/C27H58NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4/h27H,6-26H2,1-5H3/p+1 | null | R20|R2|R2|R25|R46| | training | null | 45 | 2 |
B3DB_classification_110 | acrivastine | (e)-3-[6-[(e)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridin-2-yl]prop-2-enoic acid | Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1 | 5,284,514 | -1.14 | 0 | InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+ | null | R47| | training | null | 46 | 3 |
B3DB_classification_914 | tripyrolidine | 2-[(z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine | Cc1ccc(/C(=C/CN2CCCC2)c2ccccn2)cc1 | 688,585 | 0.77 | 1 | InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/b18-11- | null | R47| | training | null | 46 | 3 |
B3DB_classification_7581 | schembl11034921 | (e)-3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridin-2-yl]prop-2-enoic acid | Cc1ccc(C(=CCN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1 | 70,499,657 | null | 1 | InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13? | null | R27| | training | null | 46 | 3 |
B3DB_classification_116 | norfloxacin | 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 | 4,539 | -1.1 | 0 | InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) | null | R2|R2|R25|R46|R42| | training | null | 47 | 41 |
B3DB_classification_153 | miloxacin | 5-methoxy-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid | COn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 | 37,614 | -0.92 | 1 | InChI=1S/C12H9NO6/c1-17-13-4-7(12(15)16)11(14)6-2-9-10(3-8(6)13)19-5-18-9/h2-4H,5H2,1H3,(H,15,16) | null | R18|R25|R26|R41|R3|R38|R40|R2|R2|R8|R21|R27|R27|R46|R47| | training | null | 47 | 41 |
B3DB_classification_194 | ofloxacin | 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid | CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | 4,583 | -0.76 | 1 | InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) | null | R2|R2|R25|R46| | training | null | 47 | 41 |
B3DB_classification_230 | nalidixicacid | 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid | CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21 | 4,421 | -0.66 | 1 | InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) | null | R2|R2|R8|R21|R27|R43|R46|R47|R40|R25|R41|R3|R38| | training | null | 47 | 41 |
B3DB_classification_302 | fleroxacin | 6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid | CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1 | 3,357 | -0.43 | 1 | InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26) | null | R2|R2|R20|R25|R27|R46| | training | null | 47 | 41 |
B3DB_classification_433 | pefloxacin | 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | 51,081 | -0.16 | 1 | InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24) | null | R2|R2|R20|R25|R46| | training | null | 47 | 41 |
B3DB_classification_789 | sparfloxacin | 5-amino-1-cyclopropyl-7-[(3r,5s)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid | C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1 | 60,464 | 0.41 | 1 | InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+ | null | R20|R25| | training | null | 47 | 41 |
B3DB_classification_1706 | amfonelic-acid | 7-benzyl-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid | CCn1cc(C(=O)O)c(=O)c2ccc(Cc3ccccc3)nc21 | 2,137 | null | 1 | InChI=1S/C18H16N2O3/c1-2-20-11-15(18(22)23)16(21)14-9-8-13(19-17(14)20)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,22,23) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 47 | 41 |
B3DB_classification_1859 | flupentixol | 7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid | CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1 | 58,258 | null | 0 | InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24) | -1 | R1|R13|R19|R28|R9|R24|R27|R27|R30|R36| | training | null | 47 | 41 |
B3DB_classification_1860 | sevoflurane | 6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1 | 56,206 | null | 0 | InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29) | -1 | R1|R13|R19|R28|R9|R24|R27|R27|R30|R36| | training | null | 47 | 41 |
B3DB_classification_2165 | grepafloxacin | 1-cyclopropyl-6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid | Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1 | 72,474 | null | 0 | InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26) | -1 | R1|R6|R23|R27|R30| | training | null | 47 | 41 |
B3DB_classification_2317 | trovafloxacin | 7-[(1r,5s)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid | NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12 | 62,959 | null | 1 | InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16? | -1 | R1|R27|R27|R30| | training | null | 47 | 41 |
B3DB_classification_2421 | ciprofloxacin | 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid | O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O | 2,764 | null | 0 | InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) | -1 | R1|R13|R19|R28|R9|R14|R23|R24|R27|R27|R30|R36| | training | null | 47 | 41 |
B3DB_classification_2591 | temafloxacin | 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid | CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1 | 60,021 | null | 0 | InChI=1S/C21H18F3N3O3/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30) | -1 | R7|R29| | training | null | 47 | 41 |
B3DB_classification_2908 | null | null | CC12CC(N)[C@@H]1CN(c1nc3c(cc1F)c(=O)c(C(=O)O)cn3C1CC1)C2 | null | null | 0 | InChI=1S/C19H21FN4O3/c1-19-5-14(21)12(19)7-23(8-19)17-13(20)4-10-15(25)11(18(26)27)6-24(9-2-3-9)16(10)22-17/h4,6,9,12,14H,2-3,5,7-8,21H2,1H3,(H,26,27)/t12-,14?,19?/m0/s1 | -1 | R13| | training | null | 47 | 41 |
B3DB_classification_3595 | grepafloxacin, (s)- | 1-cyclopropyl-6-fluoro-5-methyl-7-[(3s)-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid | Cc1c(F)c(N2CCN[C@@H](C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1 | 9,863,636 | null | 0 | InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26)/t10-/m0/s1 | -1 | R13| | training | null | 47 | 41 |
B3DB_classification_3674 | zinc100232307 | 7-[(1s,5s)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid | NC1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12 | 6,321,305 | null | 1 | InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11-/m1/s1 | -1 | R13|R13| | training | null | 47 | 41 |
B3DB_classification_4277 | grepafloxacin | 7-(6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid | CC12CC(N)C1CN(c1nc3c(cc1F)c(=O)c(C(=O)O)cn3C1CC1)C2 | 21,475,371 | null | 0 | InChI=1S/C19H21FN4O3/c1-19-5-14(21)12(19)7-23(8-19)17-13(20)4-10-15(25)11(18(26)27)6-24(9-2-3-9)16(10)22-17/h4,6,9,12,14H,2-3,5,7-8,21H2,1H3,(H,26,27) | -1 | R19|R27| | training | null | 47 | 41 |
B3DB_classification_4317 | sb204484 | 5-amino-1-cyclopropyl-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid | CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1 | 5,257 | null | 0 | InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28) | -1 | R19|R28|R14|R23|R27|R36| | training | null | 47 | 41 |
B3DB_classification_5026 | lomefloxacin | 1-ethyl-6,8-difluoro-7-[(3r)-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21 | 9,843,232 | null | 0 | InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)/t9-/m1/s1 | null | R9|R24| | training | null | 47 | 41 |
B3DB_classification_5041 | ofloxacin | null | C[C@@H]1COc2c(N3CCN(C)CC3)c(F)c(C(=O)O)c3c(=O)ccn1c23 | null | null | 1 | InChI=1S/C18H20FN3O4/c1-10-9-26-17-15-12(11(23)3-4-22(10)15)13(18(24)25)14(19)16(17)21-7-5-20(2)6-8-21/h3-4,10H,5-9H2,1-2H3,(H,24,25)/t10-/m1/s1 | null | R9| | training | null | 47 | 41 |
B3DB_classification_5048 | zinc100232310 | 7-[(1r,5r)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid | NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@H]12 | 98,079,436 | null | 1 | InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11-/m0/s1 | null | R9| | training | null | 47 | 41 |
B3DB_classification_5168 | flumequine | 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid | CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23 | 3,374 | null | 0 | InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) | null | R14| | training | null | 47 | 41 |
B3DB_classification_5246 | oxolinic | 5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid | CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 | 4,628 | null | 0 | InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) | null | R14| | training | null | 47 | 41 |
B3DB_classification_5247 | rosoxacin | 1-ethyl-4-oxo-7-pyridin-4-ylquinoline-3-carboxylic acid | CCn1cc(C(=O)O)c(=O)c2ccc(-c3ccncc3)cc21 | 287,180 | null | 0 | InChI=1S/C17H14N2O3/c1-2-19-10-14(17(21)22)16(20)13-4-3-12(9-15(13)19)11-5-7-18-8-6-11/h3-10H,2H2,1H3,(H,21,22) | null | R14|R23| | training | null | 47 | 41 |
B3DB_classification_5248 | pipemidic | 8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid | CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21 | 4,831 | null | 0 | InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22) | null | R14| | training | null | 47 | 41 |
B3DB_classification_5294 | gemifloxacin | 7-[3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid | CON=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN | 72,938 | null | 0 | InChI=1S/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27) | null | R14| | training | null | 47 | 41 |
B3DB_classification_5298 | 354812-41-2 | 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid | COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | 4,259 | null | 0 | InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28) | null | R14|R23| | training | null | 47 | 41 |
B3DB_classification_5299 | gatifloxacin | 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid | COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | 5,379 | null | 0 | InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26) | null | R14|R15|R23| | training | null | 47 | 41 |
B3DB_classification_5514 | moxifloxacin | 7-[(4as,7as)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid | COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | 152,946 | null | 0 | InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1 | null | R15| | training | null | 47 | 41 |
B3DB_classification_5674 | nadifloxacin | 7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid | CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | 4,410 | null | 0 | InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26) | null | R23| | training | null | 47 | 41 |
B3DB_classification_5785 | gemifloxacin | 7-[(4e)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid | CO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN | 9,571,107 | null | 0 | InChI=1S/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14- | null | R23| | training | null | 47 | 41 |
B3DB_classification_5870 | prulifloxacin | 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1h-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid | Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1 | 65,947 | null | 0 | InChI=1S/C21H20FN3O6S/c1-10-16(31-21(29)30-10)9-23-3-5-24(6-4-23)15-8-14-12(7-13(15)22)18(26)17(20(27)28)19-25(14)11(2)32-19/h7-8,11H,3-6,9H2,1-2H3,(H,27,28) | null | R23| | training | null | 47 | 41 |
B3DB_classification_5899 | besifloxacin | 7-(3-aminoazepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid | NC1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 | 22,743,624 | null | 0 | InChI=1S/C19H21ClFN3O3/c20-15-16-12(18(25)13(19(26)27)9-24(16)11-4-5-11)7-14(21)17(15)23-6-2-1-3-10(22)8-23/h7,9-11H,1-6,8,22H2,(H,26,27) | null | R23| | training | null | 47 | 41 |
B3DB_classification_5900 | tosufloxacin | 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid | NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 | 5,517 | null | 0 | InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29) | null | R23| | training | null | 47 | 41 |
B3DB_classification_6603 | ecenofloxacin | 7-[(1r,5s,6s)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid | C[C@@]12C[C@H](N)[C@@H]1CN(c1nc3c(cc1F)c(=O)c(C(=O)O)cn3C1CC1)C2 | 178,066 | null | 0 | InChI=1S/C19H21FN4O3/c1-19-5-14(21)12(19)7-23(8-19)17-13(20)4-10-15(25)11(18(26)27)6-24(9-2-3-9)16(10)22-17/h4,6,9,12,14H,2-3,5,7-8,21H2,1H3,(H,26,27)/t12-,14-,19-/m0/s1 | null | R24| | training | null | 47 | 41 |
B3DB_classification_7404 | (s)-gatifloxacin | 1-cyclopropyl-6-fluoro-8-methoxy-7-[(3s)-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid | COc1c(N2CCN[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | 1,150,508 | null | 1 | InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)/t10-/m0/s1 | null | R27| | training | null | 47 | 41 |
B3DB_classification_7405 | null | null | COc1c2c(cc(F)c1N1C[C@@H]3CCCN[C@@H]3C1)C(=O)C(C(=O)O)=C[C@@H]2NC1CC1 | null | null | 1 | InChI=1S/C22H26FN3O4/c1-30-21-18-13(20(27)14(22(28)29)8-16(18)25-12-4-5-12)7-15(23)19(21)26-9-11-3-2-6-24-17(11)10-26/h7-8,11-12,16-17,24-25H,2-6,9-10H2,1H3,(H,28,29)/t11-,16-,17+/m0/s1 | null | R27| | training | null | 47 | 41 |
B3DB_classification_7504 | grepafloxacin | null | C[C@@]12C[C@H](N)[C@H]1CN(c1nc3c(cc1F)c(=O)c(C(=O)O)cn3C1CC1)C2 | null | null | 0 | InChI=1S/C19H21FN4O3/c1-19-5-14(21)12(19)7-23(8-19)17-13(20)4-10-15(25)11(18(26)27)6-24(9-2-3-9)16(10)22-17/h4,6,9,12,14H,2-3,5,7-8,21H2,1H3,(H,26,27)/t12-,14+,19+/m1/s1 | null | R27|R30| | training | null | 47 | 41 |
B3DB_classification_7734 | trimethoprim | null | CC1COc2c(N3CCN(C)CC3)c(F)c(C(=O)O)c3c(=O)ccn1c23 | null | null | 1 | InChI=1S/C18H20FN3O4/c1-10-9-26-17-15-12(11(23)3-4-22(10)15)13(18(24)25)14(19)16(17)21-7-5-20(2)6-8-21/h3-4,10H,5-9H2,1-2H3,(H,24,25) | null | R36| | training | null | 47 | 41 |
B3DB_classification_7777 | cinoxacin | 1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid | CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 | 2,762 | null | 0 | InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17) | null | R14|R23|R27| | training | null | 47 | 41 |
B3DB_classification_117 | bromocriptine | 5-bromo-n-[2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide | CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12 | 2,443 | -1.1 | 0 | InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39) | null | R2|R2|R8|R12|R21|R25|R27|R27|R35|R47|R40| | training | null | 48 | 76 |
B3DB_classification_118 | bromocriptine | (6ar,9r)-5-bromo-n-[(1s,2s,4r,7s)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide | CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 | 31,101 | -1.1 | 0 | InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1 | null | R39|R50| | training | null | 48 | 76 |
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