B3DB_classification_index
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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B3DB_classification_3640 | (s)-miconazole | 1-[(2s)-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole | Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 | 969,503 | null | 1BBB+
| InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2/t18-/m1/s1 | -1 | R13|R27| | training | null | 139 | 13 |
B3DB_classification_3641 | (s)-econazole | 1-[(2s)-2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole | Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 | 12,773,795 | null | 0BBB-
| InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/t18-/m1/s1 | -1 | R13| | training | null | 139 | 13 |
B3DB_classification_3806 | unii-afh280ecx3 | (1s)-2-imidazol-1-yl-1-[4-(2-phenylethyl)phenyl]ethanol | O[C@H](Cn1ccnc1)c1ccc(CCc2ccccc2)cc1 | 76,965,185 | null | 1BBB+
| InChI=1S/C19H20N2O/c22-19(14-21-13-12-20-15-21)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-13,15,19,22H,6-7,14H2/t19-/m1/s1 | -1 | R13| | training | null | 139 | 13 |
B3DB_classification_5540 | oxiconazole | (z)-1-(2,4-dichlorophenyl)-n-[(2,4-dichlorophenyl)methoxy]-2-imidazol-1-ylethanimine | Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 | 5,361,463 | null | 0BBB-
| InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18+ | null | R15|R23| | training | null | 139 | 13 |
B3DB_classification_5873 | fenticonazole | 1-[2-(2,4-dichlorophenyl)-2-[(4-phenylsulfanylphenyl)methoxy]ethyl]imidazole | Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1 | 51,755 | null | 0BBB-
| InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2 | null | R23| | training | null | 139 | 13 |
B3DB_classification_5874 | sertaconazole | 1-[2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole | Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1 | 65,863 | null | 0BBB-
| InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2 | null | R23| | training | null | 139 | 13 |
B3DB_classification_5875 | butoconazole | 1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbutyl]imidazole | Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1 | 47,472 | null | 0BBB-
| InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2 | null | R23| | training | null | 139 | 13 |
B3DB_classification_5876 | sulconazole | 1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole | Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 | 5,318 | null | 0BBB-
| InChI=1S/C18H15Cl3N2S/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 | null | R23| | training | null | 139 | 13 |
B3DB_classification_6679 | miconazole | 1-[(2r)-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole | Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 | 1,150,344 | null | 1BBB+
| InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2/t18-/m0/s1 | null | R24|R27|R30| | training | null | 139 | 13 |
B3DB_classification_6776 | denzimol | (1r)-2-imidazol-1-yl-1-[4-(2-phenylethyl)phenyl]ethanol | O[C@@H](Cn1ccnc1)c1ccc(CCc2ccccc2)cc1 | 76,965,184 | null | 1BBB+
| InChI=1S/C19H20N2O/c22-19(14-21-13-12-20-15-21)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-13,15,19,22H,6-7,14H2/t19-/m0/s1 | null | R24|R27|R30| | training | null | 139 | 13 |
B3DB_classification_410 | tz-3 | n-(2,6-difluorophenyl)-4,5-dihydro-1h-imidazol-2-amine | Fc1cccc(F)c1N=C1NCCN1 | 12,296,941 | -0.2 | 1BBB+
| InChI=1S/C9H9F2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) | null | R4|R2|R2|R2|R2|R8|R25|R27|R27|R46|R40| | training | null | 140 | 1 |
B3DB_classification_414 | thioperamide | n-cyclohexyl-4-(1h-imidazol-5-yl)piperidine-1-carbothioamide | S=C(NC1CCCCC1)N1CCC(c2cnc[nH]2)CC1 | 3,035,905 | -0.2 | 1BBB+
| InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20) | null | R5|R8|R21|R27|R2|R2|R27|R35|R36|R39|R49|R3|R11|R12|R18|R20|R25|R26|R27|R38|R40|R41|R43|R46|R47|R48| | training | null | 141 | 1 |
B3DB_classification_415 | gabapentin | 2-[1-(aminomethyl)cyclohexyl]acetic acid | NCC1(CC(=O)O)CCCCC1 | 3,446 | -0.19 | 1BBB+
| InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) | null | R20|R2|R2|R25|R27|R46| | training | null | 142 | 1 |
B3DB_classification_419 | y19 | n-[(5s)-2,4-dioxo-6-[(2s,3s,4r)-2,3,4,5-tetrahydroxypentyl]imino-1,3-diazinan-5-yl]propanamide | CCC(=O)N[C@@H]1C(=O)NC(=O)NC1=NC[C@H](O)[C@H](O)[C@H](O)CO | 135,566,348 | -0.18 | 1BBB+
| InChI=1S/C12H20N4O7/c1-2-7(20)14-8-10(15-12(23)16-11(8)22)13-3-5(18)9(21)6(19)4-17/h5-6,8-9,17-19,21H,2-4H2,1H3,(H,14,20)(H2,13,15,16,22,23)/t5-,6+,8-,9-/m0/s1 | null | R11| | training | null | 143 | 1 |
B3DB_classification_423 | 1,3-butadiene (divinyl) | buta-1,3-diene | C=CC=C | 7,845 | -0.17 | 1BBB+
| InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2 | null | R2|R2|R8|R21|R27|R27|R43|R46|R47|R40|R3|R38|R25|R41| | training | null | 144 | 1 |
B3DB_classification_430 | pralidoxime | (ne)-n-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine | C[n+]1ccccc1/C=N/O | 135,398,747 | -0.17 | 1BBB+
| InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1 | null | R20|R2|R2|R25|R27|R46| | training | null | 145 | 1 |
B3DB_classification_434 | vorozole | 6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole | Cn1nnc2ccc(C(c3ccc(Cl)cc3)n3cncn3)cc21 | 60,796 | -0.16 | 1BBB+
| InChI=1S/C16H13ClN6/c1-22-15-8-12(4-7-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11/h2-10,16H,1H3 | null | R2|R2|R25|R27|R46| | training | null | 146 | 3 |
B3DB_classification_435 | vorozole | 6-[(s)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole | Cn1nnc2ccc([C@H](c3ccc(Cl)cc3)n3cncn3)cc21 | 6,918,191 | -0.16 | 1BBB+
| InChI=1S/C16H13ClN6/c1-22-15-8-12(4-7-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11/h2-10,16H,1H3/t16-/m0/s1 | null | R47| | training | null | 146 | 3 |
B3DB_classification_7796 | letrozole | 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile | N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1 | 3,902 | null | 0BBB-
| InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H | null | R14|R15|R23|R27| | training | null | 146 | 3 |
B3DB_classification_436 | epinastine | 2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine | NC1=NCC2c3ccccc3Cc3ccccc3N12 | 3,241 | -0.16 | 1BBB+
| InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18) | null | R2|R2|R20|R25|R27|R46| | training | null | 147 | 10 |
B3DB_classification_822 | mirtazapine | 5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene | CN1CCN2c3ncccc3Cc3ccccc3C2C1 | 4,205 | 0.5 | 1BBB+
| InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 | null | R20|R5|R2|R2|R8|R27|R40|R3|R12|R18|R21|R25|R26|R27|R27|R35|R36|R38|R39|R41|R43|R44|R46|R47|R49|R50|R4| | training | null | 147 | 10 |
B3DB_classification_988 | 24219-97-4 | 5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene | CN1CCN2c3ccccc3Cc3ccccc3C2C1 | 4,184 | 0.99 | 1BBB+
| InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3 | null | R3|R12|R18|R21|R25|R26|R27|R27|R35|R36|R38|R39|R41|R42|R43|R44|R46|R47|R49|R50|R4|R2|R2|R8|R27|R40| | training | null | 147 | 10 |
B3DB_classification_1865 | aptazapine maleate | (z)-but-2-enedioic acid;17-methyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene | CN1CCN2c3ccccc3Cn3cccc3C2C1 | 51,355 | null | 1BBB+
| InChI=1S/C16H19N3/c1-17-9-10-19-14-6-3-2-5-13(14)11-18-8-4-7-15(18)16(19)12-17/h2-8,16H,9-12H2,1H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 147 | 10 |
B3DB_classification_3238 | (s)-mianserin | (7s)-5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene | CN1CCN2c3ccccc3Cc3ccccc3[C@H]2C1 | 154,315 | null | 1BBB+
| InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3/t18-/m1/s1 | -1 | R13|R24|R27|R27|R30| | training | null | 147 | 10 |
B3DB_classification_3239 | (s)-aptazapine | (1s)-17-methyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene | CN1CCN2c3ccccc3Cn3cccc3[C@@H]2C1 | 76,957,708 | null | 1BBB+
| InChI=1S/C16H19N3/c1-17-9-10-19-14-6-3-2-5-13(14)11-18-8-4-7-15(18)16(19)12-17/h2-8,16H,9-12H2,1H3/t16-/m0/s1 | -1 | R13| | training | null | 147 | 10 |
B3DB_classification_3240 | esmirtazapine | (7s)-5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene | CN1CCN2c3ncccc3Cc3ccccc3[C@H]2C1 | 3,085,218 | null | 1BBB+
| InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3/t16-/m1/s1 | -1 | R13|R27|R30| | training | null | 147 | 10 |
B3DB_classification_5031 | mianserin | (7r)-5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene | CN1CCN2c3ccccc3Cc3ccccc3[C@@H]2C1 | 154,412 | null | 1BBB+
| InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3/t18-/m0/s1 | null | R9|R27| | training | null | 147 | 10 |
B3DB_classification_5032 | mirtazapine | (7r)-5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene | CN1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1 | 3,085,219 | null | 1BBB+
| InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3/t16-/m0/s1 | null | R9|R24|R27| | training | null | 147 | 10 |
B3DB_classification_6393 | (r)-aptazapine | (1r)-17-methyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene | CN1CCN2c3ccccc3Cn3cccc3[C@H]2C1 | 76,957,707 | null | 1BBB+
| InChI=1S/C16H19N3/c1-17-9-10-19-14-6-3-2-5-13(14)11-18-8-4-7-15(18)16(19)12-17/h2-8,16H,9-12H2,1H3/t16-/m1/s1 | null | R24|R27|R30| | training | null | 147 | 10 |
B3DB_classification_437 | 7439-90-9 | krypton | [Kr] | 5,416 | -0.16 | 1BBB+
| InChI=1S/Kr | null | R3|R12|R21|R27|R40| | training | null | 148 | 1 |
B3DB_classification_444 | daidzein ok | 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one | O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 | 5,281,708 | -0.15 | 1BBB+
| InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H | null | R2|R2|R8|R27|R40|R3|R18|R21|R25|R26|R27|R27|R38|R41|R43|R46|R47| | training | null | 149 | 3 |
B3DB_classification_2172 | hymecromone | 7-hydroxy-4-methylchromen-2-one | Cc1cc(=O)oc2cc(O)ccc12 | 5,280,567 | null | 0BBB-
| InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 149 | 3 |
B3DB_classification_5128 | ipriflavone | 3-phenyl-7-propan-2-yloxychromen-4-one | CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1 | 3,747 | null | 0BBB-
| InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3 | null | R14| | training | null | 149 | 3 |
B3DB_classification_445 | urea | urea | NC(N)=O | 1,176 | -0.14 | 1BBB+
| InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) | null | R47|R40|R2|R2|R8|R21|R25|R27|R27|R43|R46| | training | null | 150 | 1 |
B3DB_classification_446 | sr-4688 | (e)-4-thiophen-2-ylbut-3-en-2-one | CC(=O)/C=C/c1cccs1 | 735,949 | -0.14 | 1BBB+
| InChI=1S/C8H8OS/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3/b5-4+ | null | R18|R26|R27| | training | null | 151 | 2 |
B3DB_classification_5273 | pyrantel | 1-methyl-2-(2-thiophen-2-ylethenyl)-5,6-dihydro-4h-pyrimidine | CN1CCCN=C1C=Cc1cccs1 | 4,989 | null | 0BBB-
| InChI=1S/C11H14N2S/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h2,4-6,9H,3,7-8H2,1H3 | null | R14| | training | null | 151 | 2 |
B3DB_classification_456 | cis-1,2-dichloroethylene | (z)-1,2-dichloroethene | Cl/C=C\Cl | 643,833 | -0.13 | 1BBB+
| InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1- | null | R21|R38|R40|R41|R47|R43| | training | null | 152 | 2 |
B3DB_classification_580 | trans-1,2-dichloroethylene | (e)-1,2-dichloroethene | Cl/C=C/Cl | 638,186 | 0.04 | 1BBB+
| InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+ | null | R8|R2|R2|R21|R25|R27|R38|R40|R41|R46|R47| | training | null | 152 | 2 |
B3DB_classification_460 | y17 | 5-[2-[(3r)-1-methyl-5-oxopyrrolidin-3-yl]ethyl]-3,4-dihydro-2h-pyrido[4,3-b]indol-1-one | CN1C[C@H](CCn2c3c(c4ccccc42)C(=O)NCC3)CC1=O | 140,430,644 | -0.12 | 1BBB+
| InChI=1S/C18H21N3O2/c1-20-11-12(10-16(20)22)7-9-21-14-5-3-2-4-13(14)17-15(21)6-8-19-18(17)23/h2-5,12H,6-11H2,1H3,(H,19,23)/t12-/m1/s1 | null | R11| | training | null | 153 | 1 |
B3DB_classification_474 | kcl-440 | 4-[4-[(dimethylamino)methyl]phenyl]-5-hydroxy-2h-isoquinolin-1-one | CN(C)Cc1ccc(-c2c[nH]c(=O)c3cccc(O)c23)cc1 | 9,839,073 | -0.1 | 1BBB+
| InChI=1S/C18H18N2O2/c1-20(2)11-12-6-8-13(9-7-12)15-10-19-18(22)14-4-3-5-16(21)17(14)15/h3-10,21H,11H2,1-2H3,(H,19,22) | null | R20|R2|R2|R25|R27|R46| | training | chemical name corrected | 154 | 1 |
B3DB_classification_476 | rofecoxib, vioxx | 3-(4-methylsulfonylphenyl)-4-phenyl-2h-furan-5-one | CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 | 5,090 | -0.1 | 1BBB+
| InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3 | null | R2|R2|R18|R20|R25|R26|R27|R27|R46| | training | null | 155 | 1 |
B3DB_classification_478 | schembl7481790 | 7-(2-methylpyridin-4-yl)-2-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyridin-5-amine | Cc1cc(-c2cc(N)n3nc(-c4ccccn4)nc3c2)ccn1 | 22,629,653 | -0.1 | 1BBB+
| InChI=1S/C17H14N6/c1-11-8-12(5-7-19-11)13-9-15(18)23-16(10-13)21-17(22-23)14-4-2-3-6-20-14/h2-10H,18H2,1H3 | null | R47| | training | null | 156 | 1 |
B3DB_classification_479 | 2,3,5,6-tetramethylpyrazine | 2,3,5,6-tetramethylpyrazine | Cc1nc(C)c(C)nc1C | 14,296 | -0.1 | 1BBB+
| InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3 | null | R18|R26|R27| | training | null | 157 | 1 |
B3DB_classification_480 | vinyltrichloride | 1,1,2-trichloroethane | ClCC(Cl)Cl | 6,574 | -0.1 | 1BBB+
| InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2 | null | R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47| | training | null | 158 | 1 |
B3DB_classification_487 | 17-(dimethylaminoethylamino)-17-demethoxygeldamycin | [(4z,6z,10z)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate | COC1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(CC(C)CC(OC)C(O)C(C)/C=C(/C)C1OC(N)=O)C2=O | 6,121,520 | -0.09 | 1BBB+
| InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10-,21-16- | null | R20| | training | null | 159 | 2 |
B3DB_classification_488 | 17-(dimethylaminoethylamino)-17-demethoxygeldamycin | null | CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@H](C)C[C@@H](OC)[C@@H](O)[C@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O | null | -0.09 | 1BBB+
| InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25-,26+,28-,30-/m0/s1 | null | R25| | training | null | 159 | 2 |
B3DB_classification_491 | topiramate | [(1r,2s,6s,9r)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate | CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 | 5,284,627 | -0.07 | 1BBB+
| InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1 | null | R2|R2|R25|R27|R46|R20| | training | null | 160 | 6 |
B3DB_classification_2843 | [(1s,2s,9s)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate | [(1s,2s,9s)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate | CC1(C)O[C@H]2[C@H](COC3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 | 58,649,031 | null | 1BBB+
| InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9-,12?/m0/s1 | -1 | R13| | training | null | 160 | 6 |
B3DB_classification_4240 | topiramate | (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate | CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1 | 5,514 | null | 1BBB+
| InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15) | -1 | R19|R14|R23|R27|R29| | training | null | 160 | 6 |
B3DB_classification_6114 | null | null | CC1(C)O[C@H]2[C@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]23)O1 | null | null | 1BBB+
| InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12-/m0/s1 | null | R24| | training | null | 160 | 6 |
B3DB_classification_7001 | zinc1543366 | [(1s,2s,6s,9s)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate | CC1(C)O[C@H]2[C@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 | 92,144,467 | null | 1BBB+
| InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9-,12-/m0/s1 | null | R27|R30| | training | null | 160 | 6 |
B3DB_classification_7002 | null | null | CC1(C)O[C@@H]2[C@H](CO[C@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 | null | null | 1BBB+
| InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8+,9-,12+/m0/s1 | null | R27| | training | null | 160 | 6 |
B3DB_classification_494 | lovastatin | [(1s,3r,7s,8s,8ar)-8-[2-[(2r,4r)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2s)-2-methylbutanoate | CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 | 53,232 | -0.07 | 1BBB+
| InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 | null | R18|R26|R27|R20| | training | null | 161 | 16 |
B3DB_classification_533 | simvastatin | [(1s,3r,7s,8s,8ar)-8-[2-[(2r,4r)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate | CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 | 54,454 | -0.01 | 1BBB+
| InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 | null | R27|R18|R26| | training | null | 161 | 16 |
B3DB_classification_943 | chembl3349881 | [(1s,3s,7s,8s,8ar)-8-[2-[(2r,4r)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2s)-2-methylbutanoate | CC[C@H](C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 | 10,644,939 | 0.85 | 1BBB+
| InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15+,16+,18-,19-,20+,21+,23+/m1/s1 | null | R25| | training | null | 161 | 16 |
B3DB_classification_1669 | mevastatin | [(1s,7s,8s,8ar)-8-[2-[(2r,4r)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2s)-2-methylbutanoate | CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 | 64,715 | null | 1BBB+
| InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1 | -1 | R1|R6|R27|R30| | training | null | 161 | 16 |
B3DB_classification_2974 | null | null | CCC(C)(C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@H](O)CC(=O)O3)[C@@H]21 | null | null | 1BBB+
| InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16+,18+,19+,20+,21+,23-/m1/s1 | -1 | R13| | training | null | 161 | 16 |
B3DB_classification_3130 | null | null | CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@H](O)CC(=O)O3)[C@@H]21 | null | null | 1BBB+
| InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17-,18-,19-,20-,22+/m0/s1 | -1 | R13| | training | null | 161 | 16 |
B3DB_classification_3131 | null | null | CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@H](O)C[C@H](O)CC(=O)O)[C@@H]21 | null | null | 0BBB-
| InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16-,17+,18-,19-,20-,22+/m0/s1 | -1 | R13| | training | null | 161 | 16 |
B3DB_classification_4345 | cp107 | 3,5-dihydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid | CCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21 | 4,889 | null | 0BBB-
| InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28) | -1 | R19|R28|R14|R23|R27|R36| | training | null | 161 | 16 |
B3DB_classification_4346 | mls002702124 | [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate | CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21 | 2,854 | null | 1BBB+
| InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3 | -1 | R19|R27| | training | null | 161 | 16 |
B3DB_classification_5022 | 6'-epipravastatin | (3r,5r)-7-[(1s,2s,6r,8s,8ar)-6-hydroxy-2-methyl-8-[(2s)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid | CC[C@H](C)C(=O)O[C@H]1C[C@@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21 | 10,071,008 | null | 0BBB-
| InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17-,18+,19-,20-,22-/m0/s1 | null | R9| | training | null | 161 | 16 |
B3DB_classification_5173 | monacolin k | [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate | CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21 | 3,962 | null | 0BBB-
| InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3 | null | R14| | training | null | 161 | 16 |
B3DB_classification_6189 | null | null | CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@@H](C)[C@H](CC[C@@H]3C[C@H](O)CC(=O)O3)[C@H]21 | null | null | 1BBB+
| InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19-,20+,21-,23+/m1/s1 | null | R24| | training | null | 161 | 16 |
B3DB_classification_6285 | null | null | CC[C@@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@@H](CC[C@@H]3C[C@H](O)CC(=O)O3)[C@@H]21 | null | null | 1BBB+
| InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15+,17+,18-,19-,20+,22-/m1/s1 | null | R24| | training | null | 161 | 16 |
B3DB_classification_7073 | simvastatin | [(1s,3s,7s,8r,8ar)-8-[2-[(2s,4s)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate | CCC(C)(C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@H](C)[C@@H](CC[C@H]3C[C@H](O)CC(=O)O3)[C@H]21 | 6,978,793 | null | 1BBB+
| InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16+,18+,19+,20-,21+,23+/m1/s1 | null | R27|R30| | training | null | 161 | 16 |
B3DB_classification_7213 | mevastatin | null | CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@@H](CC[C@H]3C[C@H](O)CC(=O)O3)[C@H]21 | null | null | 1BBB+
| InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17-,18-,19+,20-,22-/m0/s1 | null | R27|R30| | training | null | 161 | 16 |
B3DB_classification_7728 | simvastatin acid | (3r,5r)-7-[(1s,2s,6r,8s,8ar)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid | CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21 | 64,718 | null | 1BBB+
| InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1 | null | R34| | training | null | 161 | 16 |
B3DB_classification_496 | tetrahydropalmatine | (13as)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5h-isoquinolino[2,1-b]isoquinoline | COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2 | 72,301 | -0.07 | 1BBB+
| InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1 | null | R2|R2|R25|R27|R46| | training | null | 162 | 28 |
B3DB_classification_497 | (+)-tetrahydropalmatine | (13ar)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5h-isoquinolino[2,1-b]isoquinoline | COc1cc2c(cc1OC)[C@H]1Cc3ccc(OC)c(OC)c3CN1CC2 | 969,488 | -0.07 | 1BBB+
| InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m1/s1 | null | R20| | training | null | 162 | 28 |
B3DB_classification_1579 | benzquinamide | [3-(diethylcarbamoyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizin-2-yl] acetate | CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O | 2,342 | null | 1BBB+
| InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 162 | 28 |
B3DB_classification_1679 | emetine hydrochloride | (2s,3r,11bs)-2-[[(1r)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizine;hydrochloride | CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21 | 10,219 | null | 0BBB-
| InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 | -1 | R1|R6|R27|R30| | training | null | 162 | 28 |
B3DB_classification_1877 | berupipam | (5s)-5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol | CN1CCc2cc(Cl)c(O)cc2[C@@H](c2cc(Br)cc3c2OCC3)C1 | 66,002 | null | 1BBB+
| InChI=1S/C19H19BrClNO2/c1-22-4-2-11-7-17(21)18(23)9-14(11)16(10-22)15-8-13(20)6-12-3-5-24-19(12)15/h6-9,16,23H,2-5,10H2,1H3/t16-/m0/s1 | -1 | R1|R13|R6|R24|R27|R30| | training | null | 162 | 28 |
B3DB_classification_1878 | odapipam acetate | acetic acid;(5s)-8-chloro-5-(2,3-dihydro-1-benzofuran-7-yl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol | CN1CCc2cc(Cl)c(O)cc2[C@@H](c2cccc3c2OCC3)C1 | 132,421 | null | 1BBB+
| InChI=1S/C19H20ClNO2/c1-21-7-5-13-9-17(20)18(22)10-15(13)16(11-21)14-4-2-3-12-6-8-23-19(12)14/h2-4,9-10,16,22H,5-8,11H2,1H3/t16-/m1/s1 | -1 | R1|R13|R27|R30| | training | null | 162 | 28 |
B3DB_classification_1886 | nomifensine | 2-methyl-4-phenyl-3,4-dihydro-1h-isoquinolin-8-amine | CN1Cc2c(N)cccc2C(c2ccccc2)C1 | 4,528 | null | 1BBB+
| InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 162 | 28 |
B3DB_classification_2036 | tetrabenazine (tetrabenzine) | 9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one | COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2 | 6,018 | null | 1BBB+
| InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3 | -1 | R1|R1|R19|R6|R14|R23|R27|R27|R27|R30|R30| | training | null | 162 | 28 |
B3DB_classification_2038 | trepipam (trimopam) | (5r)-7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine | COc1cc2c(cc1OC)[C@@H](c1ccccc1)CN(C)CC2 | 91,277 | null | 1BBB+
| InChI=1S/C19H23NO2/c1-20-10-9-15-11-18(21-2)19(22-3)12-16(15)17(13-20)14-7-5-4-6-8-14/h4-8,11-12,17H,9-10,13H2,1-3H3/t17-/m1/s1 | -1 | R1|R27|R27|R30|R30| | training | null | 162 | 28 |
B3DB_classification_2601 | sch-23390 | (5r)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol | CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1 | 3,036,864 | null | 1BBB+
| InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1 | -1 | R7| | training | chemical name corrected | 162 | 28 |
B3DB_classification_3069 | (2s,3s,11bs)-benzquinamide | [(2s,3s,11bs)-3-(diethylcarbamoyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizin-2-yl] acetate | CCN(CC)C(=O)[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1OC(C)=O | 9,548,764 | null | 1BBB+
| InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3/t17-,18-,19-/m0/s1 | -1 | R13| | training | null | 162 | 28 |
B3DB_classification_3116 | zinc11679768 | (2s,3s,11bs)-2-[[(1s)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizine | CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1NCCc2cc(OC)c(OC)cc21 | 6,971,179 | null | 0BBB-
| InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21+,24+,25+/m1/s1 | -1 | R13| | training | null | 162 | 28 |
B3DB_classification_3250 | (-)-nomifensine | (4s)-2-methyl-4-phenyl-3,4-dihydro-1h-isoquinolin-8-amine | CN1Cc2c(N)cccc2[C@H](c2ccccc2)C1 | 55,993 | null | 1BBB+
| InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3/t14-/m0/s1 | -1 | R13|R27|R30| | training | null | 162 | 28 |
B3DB_classification_3414 | (3s,11bs)-tetrabenazine | (3s,11bs)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one | COc1cc2c(cc1OC)[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2 | 11,634,155 | null | 1BBB+
| InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m0/s1 | -1 | R13| | training | null | 162 | 28 |
B3DB_classification_3415 | lopac-s-159 | (5s)-7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine | COc1cc2c(cc1OC)[C@H](c1ccccc1)CN(C)CC2 | 6,603,996 | null | 1BBB+
| InChI=1S/C19H23NO2/c1-20-10-9-15-11-18(21-2)19(22-3)12-16(15)17(13-20)14-7-5-4-6-8-14/h4-8,11-12,17H,9-10,13H2,1-3H3/t17-/m0/s1 | -1 | R13|R24| | training | null | 162 | 28 |
B3DB_classification_4362 | emetine | 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizine | CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21 | 9,426 | null | 0BBB-
| InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3 | -1 | R19|R27| | training | null | 162 | 28 |
B3DB_classification_4477 | berupipam | 5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol | CN1CCc2cc(Cl)c(O)cc2C(c2cc(Br)cc3c2OCC3)C1 | 9,931,305 | null | 1BBB+
| InChI=1S/C19H19BrClNO2/c1-22-4-2-11-7-17(21)18(23)9-14(11)16(10-22)15-8-13(20)6-12-3-5-24-19(12)15/h6-9,16,23H,2-5,10H2,1H3 | -1 | R19|R27| | training | null | 162 | 28 |
B3DB_classification_4478 | odapipam | 8-chloro-5-(2,3-dihydro-1-benzofuran-7-yl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol | CN1CCc2cc(Cl)c(O)cc2C(c2cccc3c2OCC3)C1 | 14,958,952 | null | 1BBB+
| InChI=1S/C19H20ClNO2/c1-21-7-5-13-9-17(20)18(22)10-15(13)16(11-21)14-4-2-3-12-6-8-23-19(12)14/h2-4,9-10,16,22H,5-8,11H2,1H3 | -1 | R19|R6|R27| | training | null | 162 | 28 |
B3DB_classification_4557 | trimopam | 7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine | COc1cc2c(cc1OC)C(c1ccccc1)CN(C)CC2 | 5,024 | null | 1BBB+
| InChI=1S/C19H23NO2/c1-20-10-9-15-11-18(21-2)19(22-3)12-16(15)17(13-20)14-7-5-4-6-8-14/h4-8,11-12,17H,9-10,13H2,1-3H3 | -1 | R19|R6|R27| | training | null | 162 | 28 |
B3DB_classification_6243 | nsc 108159 | [(2r,3r,11bs)-3-(diethylcarbamoyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizin-2-yl] acetate | CCN(CC)C(=O)[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1OC(C)=O | 23,615,589 | null | 1BBB+
| InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3/t17-,18+,19-/m1/s1 | null | R24| | training | null | 162 | 28 |
B3DB_classification_6319 | gnf-pf-138 | (2s,3r,11bs)-2-[[(1s)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizine | CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1NCCc2cc(OC)c(OC)cc21 | 164,646 | null | 0BBB-
| InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24-,25-/m0/s1 | null | R24| | training | null | 162 | 28 |
B3DB_classification_6405 | odapipam | (5r)-8-chloro-5-(2,3-dihydro-1-benzofuran-7-yl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol | CN1CCc2cc(Cl)c(O)cc2[C@H](c2cccc3c2OCC3)C1 | 44,150,270 | null | 1BBB+
| InChI=1S/C19H20ClNO2/c1-21-7-5-13-9-17(20)18(22)10-15(13)16(11-21)14-4-2-3-12-6-8-23-19(12)14/h2-4,9-10,16,22H,5-8,11H2,1H3/t16-/m0/s1 | null | R24|R27|R30| | training | null | 162 | 28 |
B3DB_classification_6412 | (r)-nomifensine | (4r)-2-methyl-4-phenyl-3,4-dihydro-1h-isoquinolin-8-amine | CN1Cc2c(N)cccc2[C@@H](c2ccccc2)C1 | 12,884,652 | null | 1BBB+
| InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3/t14-/m1/s1 | null | R24| | training | null | 162 | 28 |
B3DB_classification_6516 | tetrabenazine (tetrabenzine) | (3r,11bs)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one | COc1cc2c(cc1OC)[C@@H]1CC(=O)[C@H](CC(C)C)CN1CC2 | 6,540,815 | null | 1BBB+
| InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16+/m1/s1 | null | R24|R27|R27|R30| | training | null | 162 | 28 |
B3DB_classification_7137 | benzquinamide | [(2r,3s,11br)-3-(diethylcarbamoyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizin-2-yl] acetate | CCN(CC)C(=O)[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1OC(C)=O | 76,963,264 | null | 1BBB+
| InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3/t17-,18+,19+/m0/s1 | null | R27|R30| | training | null | 162 | 28 |
B3DB_classification_7226 | (2r,3r,11br)-2-[[(1r)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-yl]methyl]-3-ethyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2h-benzo[a]quinolizine | (2r,3r,11br)-2-[[(1r)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizine | CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21 | 7,048,669 | null | 0BBB-
| InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21+,24+,25+/m0/s1 | null | R27|R30| | training | null | 162 | 28 |
B3DB_classification_7301 | berupipam | null | CN1CCc2cc(Cl)c(O)cc2[C@H](c2cc(Br)cc3c2OCC3)C1 | null | null | 1BBB+
| InChI=1S/C19H19BrClNO2/c1-22-4-2-11-7-17(21)18(23)9-14(11)16(10-22)15-8-13(20)6-12-3-5-24-19(12)15/h6-9,16,23H,2-5,10H2,1H3/t16-/m1/s1 | null | R27|R30| | training | null | 162 | 28 |
B3DB_classification_7723 | sch-23390 | 8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol | CN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1 | 5,018 | null | 1BBB+
| InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3 | null | R29| | training | null | 162 | 28 |
B3DB_classification_498 | propene | prop-1-ene | C=CC | 8,252 | -0.06 | 1BBB+
| InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3 | null | R3|R21|R25|R27|R38|R41|R43|R46|R47|R2|R2|R8|R27|R40| | training | null | 163 | 1 |
B3DB_classification_502 | pf-2545920 | 2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline | Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1 | 11,581,936 | -0.06 | 1BBB+
| InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3 | null | R47| | training | null | 164 | 1 |
B3DB_classification_510 | compound-4h | n-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(ethylaminomethyl)benzamide | CCNCc1ccc(C(=O)Nc2cc(C)n(Cc3cc(Cl)ccc3OCC(C)C)n2)cc1 | 24,894,000 | -0.05 | 1BBB+
| InChI=1S/C25H31ClN4O2/c1-5-27-14-19-6-8-20(9-7-19)25(31)28-24-12-18(4)30(29-24)15-21-13-22(26)10-11-23(21)32-16-17(2)3/h6-13,17,27H,5,14-16H2,1-4H3,(H,28,29,31) | null | R18|R26|R27| | training | null | 165 | 3 |
B3DB_classification_640 | compound-10b | 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-n-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide | CNCc1ccc(NC(=O)c2cc(C)n(Cc3cc(Cl)ccc3OCc3ccccc3)n2)cc1 | 24,894,002 | 0.15 | 1BBB+
| InChI=1S/C27H27ClN4O2/c1-19-14-25(27(33)30-24-11-8-20(9-12-24)16-29-2)31-32(19)17-22-15-23(28)10-13-26(22)34-18-21-6-4-3-5-7-21/h3-15,29H,16-18H2,1-2H3,(H,30,33) | null | R18|R26|R27| | training | null | 165 | 3 |