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_2486 | doxenitoin | 5,5-diphenylimidazolidin-4-one | O=C1NCNC1(c1ccccc1)c1ccccc1 | 18,622 | null | 1 | InChI=1S/C15H14N2O/c18-14-15(17-11-16-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,17H,11H2,(H,16,18) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_2488 | lopirazepam | 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydropyrido[3,2-e][1,4]diazepin-2-one | O=C1Nc2ccc(Cl)nc2C(c2ccccc2Cl)=NC1O | 68,672 | null | 1 | InChI=1S/C14H9Cl2N3O2/c15-8-4-2-1-3-7(8)11-12-9(5-6-10(16)18-12)17-13(20)14(21)19-11/h1-6,14,21H,(H,17,20) | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_2490 | furomazine | 3-[1-[3-(2-chlorophenothiazin-10-yl)propyl]-4-hydroxypiperidin-4-yl]oxolan-2-one | O=C1OCCC1C1(O)CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 | 219,083 | null | 1 | InChI=1S/C24H27ClN2O3S/c25-17-6-7-22-20(16-17)27(19-4-1-2-5-21(19)31-22)12-3-11-26-13-9-24(29,10-14-26)18-8-15-30-23(18)28/h1-2,4-7,16,18,29H,3,8-15H2 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_2499 | axamozide | 6-chloro-3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-1h-benzimidazol-2-one | O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CC2COc3ccccc3O2)CC1 | 170,359 | null | 1 | InChI=1S/C21H22ClN3O3/c22-14-5-6-18-17(11-14)23-21(26)25(18)15-7-9-24(10-8-15)12-16-13-27-19-3-1-2-4-20(19)28-16/h1-6,11,15-16H,7-10,12-13H2,(H,23,26) | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_2500 | clopimozide | 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-6-chloro-1h-benzimidazol-2-one | O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | 65,449 | null | 1 | InChI=1S/C28H28ClF2N3O/c29-21-7-12-27-26(18-21)32-28(35)34(27)24-13-16-33(17-14-24)15-1-2-25(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24-25H,1-2,13-17H2,(H,32,35) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_2502 | cloperidone | 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1h-quinazoline-2,4-dione | O=c1[nH]c2ccccc2c(=O)n1CCCN1CCN(c2cccc(Cl)c2)CC1 | 10,675 | null | 1 | InChI=1S/C21H23ClN4O2/c22-16-5-3-6-17(15-16)25-13-11-24(12-14-25)9-4-10-26-20(27)18-7-1-2-8-19(18)23-21(26)28/h1-3,5-8,15H,4,9-14H2,(H,23,28) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_2503 | balaperidone | 3-[2-[(1s,5r,6s)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1h-quinazoline-2,4-dione | O=c1[nH]c2ccccc2c(=O)n1CCN1C[C@H]2C[C@H](c3ccc(F)cc3)[C@H]2C1 | 184,841 | null | 1 | InChI=1S/C22H22FN3O2/c23-16-7-5-14(6-8-16)18-11-15-12-25(13-19(15)18)9-10-26-21(27)17-3-1-2-4-20(17)24-22(26)28/h1-8,15,18-19H,9-13H2,(H,24,28)/t15-,18-,19+/m1/s1 | -1 | R1|R6|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_2504 | maprotiline | 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1h-benzimidazol-2-one | O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | 16,362 | null | 1 | InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34) | -1 | R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|R36| | training | null | 1 | 2,208 |
B3DB_classification_2505 | neflumozide | 3-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-yl]-1h-benzimidazol-2-one | O=c1[nH]c2ccccc2n1C1CCN(CCCc2noc3cc(F)ccc23)CC1 | 55,463 | null | 1 | InChI=1S/C22H23FN4O2/c23-15-7-8-17-18(25-29-21(17)14-15)5-3-11-26-12-9-16(10-13-26)27-20-6-2-1-4-19(20)24-22(27)28/h1-2,4,6-8,14,16H,3,5,9-13H2,(H,24,28) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_2506 | oxiperomide | 3-[1-(2-phenoxyethyl)piperidin-4-yl]-1h-benzimidazol-2-one | O=c1[nH]c2ccccc2n1C1CCN(CCOc2ccccc2)CC1 | 68,634 | null | 1 | InChI=1S/C20H23N3O2/c24-20-21-18-8-4-5-9-19(18)23(20)16-10-12-22(13-11-16)14-15-25-17-6-2-1-3-7-17/h1-9,16H,10-15H2,(H,21,24) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_2512 | dicumarol | 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one | O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O | 54,676,038 | null | 0 | InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2 | -1 | R1|R13|R14|R23|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_2515 | flutroline | 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1h-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol | OC(CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1ccc(F)cc1 | 51,174 | null | 1 | InChI=1S/C27H25F3N2O/c28-19-5-3-18(4-6-19)27(33)2-1-14-31-15-13-26-24(17-31)23-16-21(30)9-12-25(23)32(26)22-10-7-20(29)8-11-22/h3-12,16,27,33H,1-2,13-15,17H2 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_2516 | procyclidine hydrochloride | 1-cyclohexyl-1-phenyl-3-pyrrolidin-1-ylpropan-1-ol | OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1 | 4,919 | null | 1 | InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2 | -1 | R1|R7|R13|R14|R15|R23|R26|R27|R29|R30| | training | null | 1 | 2,208 |
B3DB_classification_2521 | cyprolidol | diphenyl-(2-pyridin-4-ylcyclopropyl)methanol | OC(c1ccccc1)(c1ccccc1)C1CC1c1ccncc1 | 23,287 | null | 1 | InChI=1S/C21H19NO/c23-21(17-7-3-1-4-8-17,18-9-5-2-6-10-18)20-15-19(20)16-11-13-22-14-12-16/h1-14,19-20,23H,15H2 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_2522 | pipradrol | diphenyl(piperidin-2-yl)methanol | OC(c1ccccc1)(c1ccccc1)C1CCCCN1 | 10,083 | null | 1 | InChI=1S/C18H21NO/c20-18(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-6,9-12,17,19-20H,7-8,13-14H2 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_2523 | azacyclonol | diphenyl(piperidin-4-yl)methanol | OC(c1ccccc1)(c1ccccc1)C1CCNCC1 | 15,723 | null | 1 | InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_2524 | penfluridol | 1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol | OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | 33,630 | null | 1 | InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2 | -1 | R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_2531 | piflutixol | 2-[1-[(3e)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol | OCCC1CCN(CC/C=C2\c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1 | 5,477,380 | null | 1 | InChI=1S/C24H25F4NOS/c25-18-4-5-20-19(2-1-10-29-11-7-16(8-12-29)9-13-30)21-14-17(24(26,27)28)3-6-22(21)31-23(20)15-18/h2-6,14-16,30H,1,7-13H2/b19-2+ | -1 | R1|R13|R24|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_2532 | xanthiol | 3-[4-[3-(2-chloro-9h-thioxanthen-9-yl)propyl]piperazin-1-yl]propan-1-ol | OCCCN1CCN(CCCC2c3ccccc3Sc3ccc(Cl)cc32)CC1 | 28,361 | null | 1 | InChI=1S/C23H29ClN2OS/c24-18-8-9-23-21(17-18)19(20-5-1-2-7-22(20)28-23)6-3-10-25-12-14-26(15-13-25)11-4-16-27/h1-2,5,7-9,17,19,27H,3-4,6,10-16H2 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_2533 | homopipramol | 2-[1-(3-benzo[b][1]benzazepin-11-ylpropyl)-5h-1,4-diazepin-4-yl]ethanol | OCCN1C=CN(CCCN2c3ccccc3C=Cc3ccccc32)C=CC1 | 216,247 | null | 1 | InChI=1S/C24H27N3O/c28-20-19-26-14-5-13-25(17-18-26)15-6-16-27-23-9-3-1-7-21(23)11-12-22-8-2-4-10-24(22)27/h1-5,7-13,17-18,28H,6,14-16,19-20H2 | -1 | R1|R13|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_2534 | homophenazine | hydron;2-[4-[3-[3-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol;dichloride | OCCN1CCCN(CCCN2c3ccccc3Sc3cc(C(F)(F)F)ccc32)CC1 | 102,065 | null | 1 | InChI=1S/C23H28F3N3OS/c24-23(25,26)18-7-8-20-22(17-18)31-21-6-2-1-5-19(21)29(20)12-4-11-27-9-3-10-28(14-13-27)15-16-30/h1-2,5-8,17,30H,3-4,9-16H2 | -1 | R1|R13|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_2535 | homofenazine | 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol | OCCN1CCCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | 19,687 | null | 1 | InChI=1S/C23H28F3N3OS/c24-23(25,26)18-7-8-22-20(17-18)29(19-5-1-2-6-21(19)31-22)12-4-11-27-9-3-10-28(14-13-27)15-16-30/h1-2,5-8,17,30H,3-4,9-16H2 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_2536 | pinoxepin | 2-[4-[(3z)-3-(2-chloro-6h-benzo[c][1]benzoxepin-11-ylidene)propyl]piperazin-1-yl]ethanol | OCCN1CCN(CC/C=C2/c3ccccc3COc3ccc(Cl)cc32)CC1 | 6,436,541 | null | 1 | InChI=1S/C23H27ClN2O2/c24-19-7-8-23-22(16-19)21(20-5-2-1-4-18(20)17-28-23)6-3-9-25-10-12-26(13-11-25)14-15-27/h1-2,4-8,16,27H,3,9-15,17H2/b21-6- | -1 | R1|R13|R6|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_2537 | flupentixol | 2-[4-[(3z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol | OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | 5,281,881 | null | 1 | InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5- | -1 | R1|R7|R13|R6|R27|R27|R29|R30|R30|R50| | training | null | 1 | 2,208 |
B3DB_classification_2538 | clopenthixol/zuclopenthixol | 2-[4-[(3z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol | OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1 | 5,311,507 | null | 1 | InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5- | -1 | R1|R1|R13|R6|R23|R27|R27|R27|R30|R30|R30|R50| | training | null | 1 | 2,208 |
B3DB_classification_2539 | teflutixol | 2-[4-[3-[6-fluoro-2-(trifluoromethyl)-9h-thioxanthen-9-yl]propyl]piperazin-1-yl]ethanol | OCCN1CCN(CCCC2c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1 | 68,751 | null | 1 | InChI=1S/C23H26F4N2OS/c24-17-4-5-19-18(2-1-7-28-8-10-29(11-9-28)12-13-30)20-14-16(23(25,26)27)3-6-21(20)31-22(19)15-17/h3-6,14-15,18,30H,1-2,7-13H2 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_2540 | flutizenol | 2-[4-[3-[6-(trifluoromethyl)thieno[2,3-b][1,4]benzothiazin-4-yl]propyl]piperazin-1-yl]ethanol | OCCN1CCN(CCCN2c3cc(C(F)(F)F)ccc3Sc3sccc32)CC1 | 219,071 | null | 1 | InChI=1S/C20H24F3N3OS2/c21-20(22,23)15-2-3-18-17(14-15)26(16-4-13-28-19(16)29-18)6-1-5-24-7-9-25(10-8-24)11-12-27/h2-4,13-14,27H,1,5-12H2 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_2541 | opipramol | 2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol | OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1 | 9,417 | null | 1 | InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2 | -1 | R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_2542 | cloxypendyl | 2-[4-[3-(3-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]piperazin-1-yl]ethanol | OCCN1CCN(CCCN2c3ccccc3Sc3cc(Cl)cnc32)CC1 | 65,615 | null | 1 | InChI=1S/C20H25ClN4OS/c21-16-14-19-20(22-15-16)25(17-4-1-2-5-18(17)27-19)7-3-6-23-8-10-24(11-9-23)12-13-26/h1-2,4-5,14-15,26H,3,6-13H2 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_2543 | tefludazine | 2-[4-[(1r,3s)-3-(4-fluorophenyl)-6-(trifluoromethyl)-2,3-dihydro-1h-inden-1-yl]piperazin-1-yl]ethanol | OCCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1 | 71,240 | null | 1 | InChI=1S/C22H24F4N2O/c23-17-4-1-15(2-5-17)19-14-21(28-9-7-27(8-10-28)11-12-29)20-13-16(22(24,25)26)3-6-18(19)20/h1-6,13,19,21,29H,7-12,14H2/t19-,21+/m0/s1 | -1 | R1|R6|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_2544 | flupimazine | 2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethanol | OCCOC1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | 218,089 | null | 1 | InChI=1S/C23H27F3N2O2S/c24-23(25,26)17-6-7-22-20(16-17)28(19-4-1-2-5-21(19)31-22)11-3-10-27-12-8-18(9-13-27)30-15-14-29/h1-2,4-7,16,18,29H,3,8-15H2 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_2545 | etodroxizine | (e)-but-2-enedioic acid;2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol | OCCOCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | 63,345 | null | 1 | InChI=1S/C23H31ClN2O3/c24-22-8-6-21(7-9-22)23(20-4-2-1-3-5-20)26-12-10-25(11-13-26)14-16-28-18-19-29-17-15-27/h1-9,23,27H,10-19H2 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_2548 | benzyl alcohol | phenylmethanol | OCc1ccccc1 | 244 | null | 1 | InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_2550 | nicotinyl alcohol | pyridin-3-ylmethanol | OCc1cccnc1 | 7,510 | null | 0 | InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2 | -1 | R1|R13|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_2551 | cyprazepam | 7-chloro-n-(cyclopropylmethyl)-4-hydroxy-5-phenyl-3h-1,4-benzodiazepin-2-imine | ON1CC(=NCC2CC2)N=c2ccc(Cl)cc2=C1c1ccccc1 | 27,452 | null | 1 | InChI=1S/C19H18ClN3O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)23(24)12-18(22-17)21-11-13-6-7-13/h1-5,8-10,13,24H,6-7,11-12H2 | -1 | R1|R6|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_2552 | roxindole mesylate | methanesulfonic acid;3-[4-(4-phenyl-3,6-dihydro-2h-pyridin-1-yl)butyl]-1h-indol-5-ol | Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1 | 219,050 | null | 1 | InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2 | -1 | R1|R7|R13|R19|R28|R9|R24|R27|R27|R29|R30|R36| | training | null | 1 | 2,208 |
B3DB_classification_2563 | azidamfenicol | 2-azido-n-[(1r,2r)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide | [N-]=[N+]=NCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 | 62,858 | null | 1 | InChI=1S/C11H13N5O5/c12-15-13-5-10(18)14-9(6-17)11(19)7-1-3-8(4-2-7)16(20)21/h1-4,9,11,17,19H,5-6H2,(H,14,18)/t9-,11-/m1/s1 | -1 | R1|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_2565 | pipequaline | 2-phenyl-4-(2-piperidin-4-ylethyl)quinoline | c1ccc(-c2cc(CCC3CCNCC3)c3ccccc3n2)cc1 | 71,219 | null | 1 | InChI=1S/C22H24N2/c1-2-6-18(7-3-1)22-16-19(11-10-17-12-14-23-15-13-17)20-8-4-5-9-21(20)24-22/h1-9,16-17,23H,10-15H2 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_2566 | perafensine | 1-phenyl-3-piperazin-1-ylisoquinoline | c1ccc(-c2nc(N3CCNCC3)cc3ccccc23)cc1 | 3,047,830 | null | 1 | InChI=1S/C19H19N3/c1-2-6-15(7-3-1)19-17-9-5-4-8-16(17)14-18(21-19)22-12-10-20-11-13-22/h1-9,14,20H,10-13H2 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_2567 | dexoxadrol | (2s)-2-[(4s)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine | c1ccc(C2(c3ccccc3)OC[C@H]([C@@H]3CCCCN3)O2)cc1 | 3,034,023 | null | 1 | InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2/t18-,19+/m0/s1 | -1 | R1|R13|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_2573 | indalpine | 3-(2-piperidin-4-ylethyl)-1h-indole | c1ccc2c(CCC3CCNCC3)c[nH]c2c1 | 44,668 | null | 1 | InChI=1S/C15H20N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,11-12,16-17H,5-10H2 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_2576 | quinupramine | 11-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dihydrobenzo[b][1]benzazepine | c1ccc2c(c1)CCc1ccccc1N2C1CN2CCC1CC2 | 93,154 | null | 1 | InChI=1S/C21H24N2/c1-3-7-19-16(5-1)9-10-17-6-2-4-8-20(17)23(19)21-15-22-13-11-18(21)12-14-22/h1-8,18,21H,9-15H2 | -1 | R1|R13|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_2580 | piribedil | 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine | c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1 | 4,850 | null | 1 | InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_2581 | schembl120952 | 8-(pyridin-3-ylmethyl)-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrate | c1cncc(CC2(Cc3ccncc3)c3cccnc3-c3ncccc32)c1 | 183,810 | null | 1 | InChI=1S/C23H18N4/c1-4-18(16-25-9-1)15-23(14-17-7-12-24-13-8-17)19-5-2-10-26-21(19)22-20(23)6-3-11-27-22/h1-13,16H,14-15H2 | -1 | R1|R13|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_2583 | alclofenac | 2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid | C=CCOc1ccc(CC(=O)O)cc1Cl | 30,951 | null | 0 | InChI=1S/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14) | -1 | R7|R14|R29| | training | null | 1 | 2,208 |
B3DB_classification_2584 | (s)-warfarin | 4-hydroxy-3-[(1s)-3-oxo-1-phenylbutyl]chromen-2-one | CC(=O)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O | 54,688,261 | null | 0 | InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/t15-/m0/s1 | -1 | R7|R13| | training | null | 1 | 2,208 |
B3DB_classification_2585 | practolol | n-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide | CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1 | 4,883 | null | 0 | InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17) | -1 | R7|R29| | training | null | 1 | 2,208 |
B3DB_classification_2586 | ifenprodil | 4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol | CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1 | 3,689 | null | 1 | InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3 | -1 | R7|R14|R23|R29| | training | null | 1 | 2,208 |
B3DB_classification_2587 | terbutaline sulfate | 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol | CC(C)(C)NCC(O)c1cc(O)cc(O)c1 | 5,403 | null | 0 | InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 | -1 | R7|R14|R15|R23|R29| | training | null | 1 | 2,208 |
B3DB_classification_2589 | 1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid | 1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid | CC(CS)C(=O)N1CCCC1C(=O)O | 2,550 | null | 0 | InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13) | -1 | R7|R14|R23| | training | null | 1 | 2,208 |
B3DB_classification_2593 | cgs-19755 | 2-butoxyethyl 2-(4-chloro-2-methylphenoxy)acetate | CCCCOCCOC(=O)COc1ccc(Cl)cc1C | 62,736 | null | 1 | InChI=1S/C15H21ClO4/c1-3-4-7-18-8-9-19-15(17)11-20-14-6-5-13(16)10-12(14)2/h5-6,10H,3-4,7-9,11H2,1-2H3 | -1 | R7| | training | chemical name corrected | 1 | 2,208 |
B3DB_classification_2595 | raclopride | 3,5-dichloro-n-[[(2s)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide | CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC | 3,033,769 | null | 1 | InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1 | -1 | R7|R29| | training | null | 1 | 2,208 |
B3DB_classification_2597 | bufuralol | 2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethanol | CCc1cccc2cc(C(O)CNC(C)(C)C)oc12 | 71,733 | null | 0 | InChI=1S/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3 | -1 | R7|R29| | training | null | 1 | 2,208 |
B3DB_classification_2609 | mecoprop | 2-(4-chloro-2-methylphenoxy)propanoic acid | Cc1cc(Cl)ccc1OC(C)C(=O)O | 7,153 | null | 1 | InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) | -1 | R7| | training | null | 1 | 2,208 |
B3DB_classification_2610 | tocainide | 2-amino-n-(2,6-dimethylphenyl)propanamide | Cc1cccc(C)c1NC(=O)C(C)N | 38,945 | null | 0 | InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14) | -1 | R7|R14|R15|R29| | training | null | 1 | 2,208 |
B3DB_classification_2611 | tolamolol | 4-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethoxy]benzamide | Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1 | 37,910 | null | 0 | InChI=1S/C19H24N2O4/c1-14-4-2-3-5-18(14)25-13-16(22)12-21-10-11-24-17-8-6-15(7-9-17)19(20)23/h2-9,16,21-22H,10-13H2,1H3,(H2,20,23) | -1 | R7|R29| | training | null | 1 | 2,208 |
B3DB_classification_2615 | phaclofen | [3-amino-2-(4-chlorophenyl)propyl]phosphonic acid | NCC(CP(=O)(O)O)c1ccc(Cl)cc1 | 1,641 | null | 1 | InChI=1S/C9H13ClNO3P/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H2,12,13,14) | -1 | R7|R29| | training | null | 1 | 2,208 |
B3DB_classification_2616 | saclofen | 3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid | NCC(CS(=O)(=O)O)c1ccc(Cl)cc1 | 122,150 | null | 1 | InChI=1S/C9H12ClNO3S/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H,12,13,14) | -1 | R7|R29| | training | null | 1 | 2,208 |
B3DB_classification_2617 | olsalazine sodium | 5-[(3-carboxy-4-hydroxyphenyl)diazenyl]-2-hydroxybenzoic acid | O=C(O)c1cc(N=Nc2ccc(O)c(C(=O)O)c2)ccc1O | 22,419 | null | 0 | InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22) | -1 | R7|R14|R15|R23|R29| | training | null | 1 | 2,208 |
B3DB_classification_2618 | carmoxirol | 3-[4-(4-phenyl-3,6-dihydro-2h-pyridin-1-yl)butyl]-1h-indole-5-carboxylic acid | O=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1 | 57,364 | null | 0 | InChI=1S/C24H26N2O2/c27-24(28)20-9-10-23-22(16-20)21(17-25-23)8-4-5-13-26-14-11-19(12-15-26)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,25H,4-5,8,12-15H2,(H,27,28) | -1 | R7|R29| | training | null | 1 | 2,208 |
B3DB_classification_2620 | quipazine | 2-piperazin-1-ylquinoline | c1ccc2nc(N3CCNCC3)ccc2c1 | 5,011 | null | 1 | InChI=1S/C13H15N3/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2 | -1 | R7|R29| | training | null | 1 | 2,208 |
B3DB_classification_2627 | selegiline | (2s)-n-methyl-1-phenyl-n-prop-2-ynylpropan-2-amine | C#CCN(C)[C@@H](C)Cc1ccccc1 | 199,605 | null | 1 | InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m0/s1 | -1 | R13|R24|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_2629 | carfimate | [(1s)-1-phenylprop-2-ynyl] carbamate | C#C[C@H](OC(N)=O)c1ccccc1 | 76,971,837 | null | 1 | InChI=1S/C10H9NO2/c1-2-9(13-10(11)12)8-6-4-3-5-7-8/h1,3-7,9H,(H2,11,12)/t9-/m0/s1 | -1 | R13|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_2630 | ncgc00183101-01 | n-[(4-amino-2-methylpyrimidin-5-yl)methyl]-n-[(e)-5-hydroxy-3-[[(2s)-oxolan-2-yl]methyldisulfanyl]pent-2-en-2-yl]formamide | C/C(=C(/CCO)SSC[C@@H]1CCCO1)N(C=O)Cc1cnc(C)nc1N | 6,604,305 | null | 1 | InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+/t15-/m0/s1 | -1 | R13|R24| | training | null | 1 | 2,208 |
B3DB_classification_2631 | dibenzoyl thiamine | [(e)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-benzoylsulfanylpent-3-enyl] benzoate | C/C(=C(/CCOC(=O)c1ccccc1)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N | 6,100,722 | null | 1 | InChI=1S/C26H26N4O4S/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29)/b23-18+ | -1 | R13|R24| | training | null | 1 | 2,208 |
B3DB_classification_2632 | benfotiamine | s-[(e)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] benzenecarbothioate | C/C(=C(/CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N | 5,282,168 | null | 1 | InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13+ | -1 | R13|R24| | training | null | 1 | 2,208 |
B3DB_classification_2655 | vinylbital | 5-ethenyl-5-[(2s)-pentan-2-yl]-1,3-diazinane-2,4,6-trione | C=CC1([C@@H](C)CCC)C(=O)NC(=O)NC1=O | 76,965,934 | null | 1 | InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h5,7H,2,4,6H2,1,3H3,(H2,12,13,14,15,16)/t7-/m0/s1 | -1 | R13|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_2661 | zinc2006536 | 5-[(2s)-2-hydroxypropyl]-5-prop-2-enyl-1,3-diazinane-2,4,6-trione | C=CCC1(C[C@H](C)O)C(=O)NC(=O)NC1=O | 76,968,710 | null | 1 | InChI=1S/C10H14N2O4/c1-3-4-10(5-6(2)13)7(14)11-9(16)12-8(10)15/h3,6,13H,1,4-5H2,2H3,(H2,11,12,14,15,16)/t6-/m0/s1 | -1 | R13|R24|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_2662 | 5-[(2s)-hex-3-yn-2-yl]-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione | 5-[(2s)-hex-3-yn-2-yl]-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione | C=CCC1([C@@H](C)C#CCC)C(=O)NC(=O)N(C)C1=O | 12,083,155 | null | 1 | InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)/t10-,14?/m0/s1 | -1 | R13| | training | null | 1 | 2,208 |
B3DB_classification_2663 | secobarbital | 5-[(2s)-pentan-2-yl]-5-prop-2-enyl-1,3-diazinane-2,4,6-trione | C=CCC1([C@@H](C)CCC)C(=O)NC(=O)NC1=O | 30,019 | null | 1 | InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)/t8-/m0/s1 | -1 | R13|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_2664 | thiamylal | 5-[(2s)-pentan-2-yl]-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione | C=CCC1([C@@H](C)CCC)C(=O)NC(=S)NC1=O | 3,033,023 | null | 1 | InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)/t8-/m0/s1 | -1 | R13|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_2674 | alpiropride, (s)- | 4-amino-2-methoxy-5-(methylsulfamoyl)-n-[[(2s)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide | C=CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)NC)c(N)cc1OC | 76,971,675 | null | 1 | InChI=1S/C17H26N4O4S/c1-4-7-21-8-5-6-12(21)11-20-17(22)13-9-16(26(23,24)19-2)14(18)10-15(13)25-3/h4,9-10,12,19H,1,5-8,11,18H2,2-3H3,(H,20,22)/t12-/m0/s1 | -1 | R13|R24| | training | null | 1 | 2,208 |
B3DB_classification_2675 | unii-3ggr48an0z | 2,3-dimethoxy-n-[[(2s)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide | C=CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC | 989,438 | null | 1 | InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23)/t12-/m0/s1 | -1 | R13| | training | null | 1 | 2,208 |
B3DB_classification_2678 | (s)-alfetamine | (2s)-1-phenylpent-4-en-2-amine | C=CC[C@H](N)Cc1ccccc1 | 54,444,335 | null | 1 | InChI=1S/C11H15N/c1-2-6-11(12)9-10-7-4-3-5-8-10/h2-5,7-8,11H,1,6,9,12H2/t11-/m0/s1 | -1 | R13|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_2680 | (s)-alprenolol | (2s)-1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol | C=CCc1ccccc1OC[C@@H](O)CNC(C)C | 204,665 | null | 1 | InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3/t14-/m0/s1 | -1 | R13|R27| | training | null | 1 | 2,208 |
B3DB_classification_2681 | 74046-07-4 | (4s)-4-aminohex-5-enoic acid | C=C[C@@H](N)CCC(=O)O | 10,219,440 | null | 1 | InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m1/s1 | -1 | R13|R24|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_2751 | levophacetoperane | [(s)-phenyl-[(2s)-piperidin-2-yl]methyl] acetate | CC(=O)O[C@@H](c1ccccc1)[C@@H]1CCCCN1 | 65,715 | null | 1 | InChI=1S/C14H19NO2/c1-11(16)17-14(12-7-3-2-4-8-12)13-9-5-6-10-15-13/h2-4,7-8,13-15H,5-6,9-10H2,1H3/t13-,14-/m0/s1 | -1 | R13|R24| | training | null | 1 | 2,208 |
B3DB_classification_2764 | w 3746 | n-[(1s,2s)-1-(4-acetylphenyl)-1,3-dihydroxypropan-2-yl]-2,2-dichloroacetamide | CC(=O)c1ccc([C@H](O)[C@H](CO)NC(=O)C(Cl)Cl)cc1 | 255,791 | null | 1 | InChI=1S/C13H15Cl2NO4/c1-7(18)8-2-4-9(5-3-8)11(19)10(6-17)16-13(20)12(14)15/h2-5,10-12,17,19H,6H2,1H3,(H,16,20)/t10-,11-/m0/s1 | -1 | R13| | training | null | 1 | 2,208 |
B3DB_classification_2765 | aceprometazine | 1-[10-[(2s)-2-(dimethylamino)propyl]phenothiazin-2-yl]ethanone | CC(=O)c1ccc2c(c1)N(C[C@H](C)N(C)C)c1ccccc1S2 | 44,558,892 | null | 1 | InChI=1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3/t13-/m0/s1 | -1 | R13|R24|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_2766 | (s)-fexofenadine | 2-[4-[(1s)-1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid | CC(C)(C(=O)O)c1ccc([C@@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | 6,603,853 | null | 0 | InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)/t29-/m0/s1 | -1 | R13|R24| | training | null | 1 | 2,208 |
B3DB_classification_2769 | schembl1005144 | [(3s)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl] 2,2-dimethylpropanoate | CC(C)(C)C(=O)O[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O | 66,873,920 | null | 1 | InChI=1S/C20H19ClN2O3/c1-20(2,3)19(25)26-18-17(24)22-15-10-9-13(21)11-14(15)16(23-18)12-7-5-4-6-8-12/h4-11,18H,1-3H3,(H,22,24)/t18-/m0/s1 | -1 | R13|R24| | training | null | 1 | 2,208 |
B3DB_classification_2778 | (s)-albuterol | 4-[(1s)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol | CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)c1 | 182,176 | null | 0 | InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m1/s1 | -1 | R13|R9|R24| | training | null | 1 | 2,208 |
B3DB_classification_2779 | (+)-s-carbuterol | [5-[(1s)-2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]urea | CC(C)(C)NC[C@@H](O)c1ccc(O)c(NC(N)=O)c1 | 76,965,099 | null | 0 | InChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)/t11-/m1/s1 | -1 | R13|R24| | training | null | 1 | 2,208 |
B3DB_classification_2780 | zinc311 | (1s)-2-(tert-butylamino)-1-(2-fluorophenyl)ethanol | CC(C)(C)NC[C@@H](O)c1ccccc1F | 25,271,671 | null | 1 | InChI=1S/C12H18FNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3/t11-/m1/s1 | -1 | R13| | training | null | 1 | 2,208 |
B3DB_classification_2781 | (-)-carteolol | 5-[(2s)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1h-quinolin-2-one | CC(C)(C)NC[C@H](O)COc1cccc2c1CCC(=O)N2 | 6,604,410 | null | 1 | InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)/t11-/m0/s1 | -1 | R13|R27| | training | null | 1 | 2,208 |
B3DB_classification_2782 | zinc11592715 | (2s,3s)-5-[(2s)-3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol | CC(C)(C)NC[C@H](O)COc1cccc2c1C[C@H](O)[C@@H](O)C2 | 92,402,343 | null | 1 | InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12-,14-,15-/m0/s1 | -1 | R13|R27| | training | null | 1 | 2,208 |
B3DB_classification_2783 | (s)-bunitrolol | 2-[(2s)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile | CC(C)(C)NC[C@H](O)COc1ccccc1C#N | 12,179,891 | null | 1 | InChI=1S/C14H20N2O2/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15/h4-7,12,16-17H,9-10H2,1-3H3/t12-/m0/s1 | -1 | R13| | training | null | 1 | 2,208 |
B3DB_classification_2784 | schembl4820 | 6-[(1s)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol | CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)n1 | 45,356,253 | null | 0 | InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3/t11-/m0/s1 | -1 | R13| | training | null | 1 | 2,208 |
B3DB_classification_2786 | (-)-stiripentol | (e,3s)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol | CC(C)(C)[C@@H](O)/C=C/c1ccc2c(c1)OCO2 | 25,271,730 | null | 1 | InChI=1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3/b7-5+/t13-/m0/s1 | -1 | R13|R24| | training | null | 1 | 2,208 |
B3DB_classification_2787 | schembl19274001 | (z,3s)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol | CC(C)(C)[C@@H](O)/C=C\c1ccc2c(c1)OCO2 | 42,126,910 | null | 1 | InChI=1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3/b7-5-/t13-/m0/s1 | -1 | R13| | training | null | 1 | 2,208 |
B3DB_classification_2789 | buclizine | 1-[(4-tert-butylphenyl)methyl]-4-[(s)-(4-chlorophenyl)-phenylmethyl]piperazine | CC(C)(C)c1ccc(CN2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 | 3,246,096 | null | 1 | InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3/t27-/m0/s1 | -1 | R13|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_2791 | chembl432527 | (1s)-1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-ol | CC(C)(C)c1ccc([C@@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | 6,604,035 | null | 1 | InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3/t30-/m0/s1 | -1 | R13| | training | null | 1 | 2,208 |
B3DB_classification_2792 | hopantenic-acid | 4-[[(2s)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoic acid | CC(C)(CO)[C@H](O)C(=O)NCCCC(=O)O | 1,712,084 | null | 1 | InChI=1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)/t8-/m1/s1 | -1 | R13|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_2810 | null | null | CC(C)C[C@H](N)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)Cc1ccccc1)C(C)C | null | null | 0 | InChI=1S/C35H58N8O6/c1-22(2)19-26(38)31(45)40-27(13-8-16-36)32(46)42-30(23(3)4)34(48)41-28(14-9-17-37)35(49)43-18-10-15-29(43)33(47)39-25(21-44)20-24-11-6-5-7-12-24/h5-7,11-12,21-23,25-30H,8-10,13-20,36-38H2,1-4H3,(H,39,47)(H,40,45)(H,41,48)(H,42,46)/t25-,26-,27-,28-,29-,30-/m0/s1 | -1 | R13| | training | null | 1 | 2,208 |
B3DB_classification_2813 | (s)-(+)-ibuprofen | (2s)-2-[4-(2-methylpropyl)phenyl]propanoic acid | CC(C)Cc1ccc([C@H](C)C(=O)O)cc1 | 39,912 | null | 1 | InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1 | -1 | R13|R9|R24|R27|R27| | training | null | 1 | 2,208 |
B3DB_classification_2818 | sotalol | n-[4-[(1s)-1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide | CC(C)NC[C@@H](O)c1ccc(NS(C)(=O)=O)cc1 | 119,259 | null | 1 | InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3/t12-/m1/s1 | -1 | R13|R9|R24| | training | null | 1 | 2,208 |
B3DB_classification_2819 | (+)-isoproterenol | 4-[(1s)-1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol | CC(C)NC[C@@H](O)c1ccc(O)c(O)c1 | 5,808 | null | 0 | InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m1/s1 | -1 | R13| | training | null | 1 | 2,208 |
B3DB_classification_2820 | levobetaxolol | (2s)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol | CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1 | 60,657 | null | 1 | InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m0/s1 | -1 | R13|R27| | training | null | 1 | 2,208 |
B3DB_classification_2821 | (s)-(-)-pindolol | (2s)-1-(1h-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol | CC(C)NC[C@H](O)COc1cccc2[nH]ccc12 | 688,095 | null | 1 | InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3/t11-/m0/s1 | -1 | R13|R27| | training | null | 1 | 2,208 |
B3DB_classification_2822 | propranolol | (2s)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol | CC(C)NC[C@H](O)COc1cccc2ccccc12 | 91,536 | null | 0 | InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m0/s1 | -1 | R13|R27|R30| | training | null | 1 | 2,208 |
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