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_1299 | phenoxypropazine | 1-phenoxypropan-2-ylhydrazine | CC(COc1ccccc1)NN | 71,467 | null | 1 | InChI=1S/C9H14N2O/c1-8(11-10)7-12-9-5-3-2-4-6-9/h2-6,8,11H,7,10H2,1H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1300 | gr94839_f | 2-carbamoyloxypropyl(trimethyl)azanium;chloride | CC(C[N+](C)(C)C)OC(N)=O | 2,370 | null | 0 | InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1 | -1 | R1|R13|R28|R14|R23|R27|R30|R36| | training | null | 1 | 2,208 |
B3DB_classification_1301 | fenoterol | 5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol | CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1 | 3,343 | null | 0 | InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3 | -1 | R1|R14|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1302 | remacemide | 2-amino-n-(1,2-diphenylpropan-2-yl)acetamide | CC(Cc1ccccc1)(NC(=O)CN)c1ccccc1 | 60,511 | null | 1 | InChI=1S/C17H20N2O/c1-17(19-16(20)13-18,15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11H,12-13,18H2,1H3,(H,19,20) | -1 | R1|R7|R13|R19|R6|R27|R27|R29|R30| | training | null | 1 | 2,208 |
B3DB_classification_1303 | dimethylamphetamine | n,n-dimethyl-1-phenylpropan-2-amine | CC(Cc1ccccc1)N(C)C | 20,006 | null | 1 | InChI=1S/C11H17N/c1-10(12(2)3)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3 | -1 | R1|R19|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1304 | benzphetamine(benzfetamine) | n-benzyl-n-methyl-1-phenylpropan-2-amine | CC(Cc1ccccc1)N(C)Cc1ccccc1 | 2,341 | null | 1 | InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3 | -1 | R1|R19|R6|R14|R23|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1305 | furfenorex | n-(furan-2-ylmethyl)-n-methyl-1-phenylpropan-2-amine | CC(Cc1ccccc1)N(C)Cc1ccco1 | 26,762 | null | 1 | InChI=1S/C15H19NO/c1-13(11-14-7-4-3-5-8-14)16(2)12-15-9-6-10-17-15/h3-10,13H,11-12H2,1-2H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1306 | amfetaminil | 2-phenyl-2-(1-phenylpropan-2-ylamino)acetonitrile | CC(Cc1ccccc1)NC(C#N)c1ccccc1 | 28,615 | null | 1 | InChI=1S/C17H18N2/c1-14(12-15-8-4-2-5-9-15)19-17(13-18)16-10-6-3-7-11-16/h2-11,14,17,19H,12H2,1H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1307 | tixadil | 1-phenyl-n-[2-(9h-thioxanthen-9-yl)ethyl]propan-2-amine | CC(Cc1ccccc1)NCCC1c2ccccc2Sc2ccccc21 | 178,145 | null | 1 | InChI=1S/C24H25NS/c1-18(17-19-9-3-2-4-10-19)25-16-15-20-21-11-5-7-13-23(21)26-24-14-8-6-12-22(20)24/h2-14,18,20,25H,15-17H2,1H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1308 | fenethylline | 1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;hydron;chloride | CC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C | 19,527 | null | 1 | InChI=1S/C18H23N5O2/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2/h4-8,12-13,19H,9-11H2,1-3H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1309 | pheniprazine | 1-phenylpropan-2-ylhydrazine | CC(Cc1ccccc1)NN | 5,929 | null | 1 | InChI=1S/C9H14N2/c1-8(11-10)7-9-5-3-2-4-6-9/h2-6,8,11H,7,10H2,1H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1310 | n-(1-phenylpropan-2-yl)hydroxylamine | n-(1-phenylpropan-2-yl)hydroxylamine | CC(Cc1ccccc1)NO | 65,546 | null | 0 | InChI=1S/C9H13NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3 | -1 | R1|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1311 | oxifentorex | n-benzyl-n-methyl-1-phenylpropan-2-amine oxide | CC(Cc1ccccc1)[N+](C)([O-])Cc1ccccc1 | 176,171 | null | 1 | InChI=1S/C17H21NO/c1-15(13-16-9-5-3-6-10-16)18(2,19)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1313 | alaproclate | [1-(4-chlorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate | CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1 | 2,081 | null | 1 | InChI=1S/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10/h4-7,9H,8,15H2,1-3H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1314 | cafedrine | 7-[2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione | CC(NCCn1cnc2c1c(=O)n(C)c(=O)n2C)C(O)c1ccccc1 | 71,740 | null | 1 | InChI=1S/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1315 | mebanazine | 1-phenylethylhydrazine | CC(NN)c1ccccc1 | 6,179 | null | 1 | InChI=1S/C8H12N2/c1-7(10-9)8-5-3-2-4-6-8/h2-7,10H,9H2,1H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1316 | benmoxin | n'-(1-phenylethyl)benzohydrazide | CC(NNC(=O)c1ccccc1)c1ccccc1 | 71,671 | null | 1 | InChI=1S/C15H16N2O/c1-12(13-8-4-2-5-9-13)16-17-15(18)14-10-6-3-7-11-14/h2-12,16H,1H3,(H,17,18) | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1317 | proxyphylline | 7-(2-hydroxypropyl)-1,3-dimethylpurine-2,6-dione | CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C | 4,977 | null | 1 | InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1318 | pentabamate | (4-carbamoyloxy-3-methylpentan-2-yl) carbamate | CC(OC(N)=O)C(C)C(C)OC(N)=O | 3,047,822 | null | 1 | InChI=1S/C8H16N2O4/c1-4(5(2)13-7(9)11)6(3)14-8(10)12/h4-6H,1-3H3,(H2,9,11)(H2,10,12) | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1319 | schembl11806329 | n'-hydroxy-2-naphthalen-1-yloxypropanimidamide | CC(Oc1cccc2ccccc12)C(N)=NO | 5,746,201 | null | 1 | InChI=1S/C13H14N2O2/c1-9(13(14)15-16)17-12-8-4-6-10-5-2-3-7-11(10)12/h2-9,16H,1H3,(H2,14,15) | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1323 | vinbarbital | 5-ethyl-5-[(e)-pent-2-en-2-yl]-1,3-diazinane-2,4,6-trione | CC/C=C(\C)C1(CC)C(=O)NC(=O)NC1=O | 5,284,636 | null | 1 | InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h6H,4-5H2,1-3H3,(H2,12,13,14,15,16)/b7-6+ | -1 | R1|R13|R24|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1326 | zetidoline | 1-(3-chlorophenyl)-3-[2-(3,3-dimethylazetidin-1-yl)ethyl]imidazolidin-2-one | CC1(C)CN(CCN2CCN(c3cccc(Cl)c3)C2=O)C1 | 72,155 | null | 1 | InChI=1S/C16H22ClN3O/c1-16(2)11-18(12-16)6-7-19-8-9-20(15(19)21)14-5-3-4-13(17)10-14/h3-5,10H,6-9,11-12H2,1-2H3 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_1371 | morsuximide | 3-methyl-1-(morpholin-4-ylmethyl)-3-phenylpyrrolidine-2,5-dione | CC1(c2ccccc2)CC(=O)N(CN2CCOCC2)C1=O | 71,165 | null | 1 | InChI=1S/C16H20N2O3/c1-16(13-5-3-2-4-6-13)11-14(19)18(15(16)20)12-17-7-9-21-10-8-17/h2-6H,7-12H2,1H3 | -1 | R1|R13|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1387 | ketazolam | 11-chloro-2,8-dimethyl-12b-phenyl-6h-[1,3]oxazino[3,2-d][1,4]benzodiazepine-4,7-dione | CC1=CC(=O)N2CC(=O)N(C)c3ccc(Cl)cc3C2(c2ccccc2)O1 | 33,746 | null | 1 | InChI=1S/C20H17ClN2O3/c1-13-10-18(24)23-12-19(25)22(2)17-9-8-15(21)11-16(17)20(23,26-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3 | -1 | R1|R13|R19|R6|R14|R23|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1390 | edaravone | 5-methyl-2-phenyl-4h-pyrazol-3-one | CC1=NN(c2ccccc2)C(=O)C1 | 4,021 | null | 1 | InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3 | -1 | R1|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_1391 | dazepinil | 2,3-dimethyl-4-phenyl-4,5-dihydro-1,3-benzodiazepine | CC1=Nc2ccccc2CC(c2ccccc2)N1C | 53,432 | null | 1 | InChI=1S/C17H18N2/c1-13-18-16-11-7-6-10-15(16)12-17(19(13)2)14-8-4-3-5-9-14/h3-11,17H,12H2,1-2H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1395 | crilvastatin | (3,3,5-trimethylcyclohexyl) 5-oxopyrrolidine-2-carboxylate | CC1CC(OC(=O)C2CCC(=O)N2)CC(C)(C)C1 | 60,724 | null | 1 | InChI=1S/C14H23NO3/c1-9-6-10(8-14(2,3)7-9)18-13(17)11-4-5-12(16)15-11/h9-11H,4-8H2,1-3H3,(H,15,16) | -1 | R1|R19|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1401 | 9-[3-(3,5-dimethyl-1-piperazinyl)propyl]carbazole | 9-[3-(3,5-dimethylpiperazin-1-yl)propyl]carbazole | CC1CN(CCCn2c3ccccc3c3ccccc32)CC(C)N1 | 5,072 | null | 1 | InChI=1S/C21H27N3/c1-16-14-23(15-17(2)22-16)12-7-13-24-20-10-5-3-8-18(20)19-9-4-6-11-21(19)24/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3 | -1 | R1|R19|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1402 | mexazolam | 10-chloro-11b-(2-chlorophenyl)-3-methyl-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one | CC1COC2(c3ccccc3Cl)c3cc(Cl)ccc3NC(=O)CN12 | 4,177 | null | 1 | InChI=1S/C18H16Cl2N2O2/c1-11-10-24-18(13-4-2-3-5-15(13)20)14-8-12(19)6-7-16(14)21-17(23)9-22(11)18/h2-8,11H,9-10H2,1H3,(H,21,23) | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1404 | fenmetramide | 5-methyl-6-phenylmorpholin-3-one | CC1NC(=O)COC1c1ccccc1 | 21,789 | null | 1 | InChI=1S/C11H13NO2/c1-8-11(14-7-10(13)12-8)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3,(H,12,13) | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1405 | phenmetrazine | 3-methyl-2-phenylmorpholine | CC1NCCOC1c1ccccc1 | 4,762 | null | 1 | InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3 | -1 | R1|R19|R6|R14|R23|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1412 | propanidid | null | CCC | 6,334 | null | 1 | InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 | -1 | R1|R13|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1413 | normethadone | 6-(dimethylamino)-4,4-diphenylhexan-3-one | CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1 | 10,090 | null | 1 | InChI=1S/C20H25NO/c1-4-19(22)20(15-16-21(2)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_1414 | isomethadone | 6-(dimethylamino)-5-methyl-4,4-diphenylhexan-3-one | CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN(C)C | 10,072 | null | 1 | InChI=1S/C21H27NO/c1-5-20(23)21(17(2)16-22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 | -1 | R1|R13|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1415 | propyperone | 1-(4-fluorophenyl)-4-(4-piperidin-1-yl-4-propanoylpiperidin-1-yl)butan-1-one | CCC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1 | 19,607 | null | 1 | InChI=1S/C23H33FN2O2/c1-2-22(28)23(26-15-4-3-5-16-26)12-17-25(18-13-23)14-6-7-21(27)19-8-10-20(24)11-9-19/h8-11H,2-7,12-18H2,1H3 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_1417 | ketobemidone | 1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one | CCC(=O)C1(c2cccc(O)c2)CCN(C)CC1 | 10,101 | null | 1 | InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_1419 | remifentanil | methyl 1-(3-methoxy-3-oxopropyl)-4-(n-propanoylanilino)piperidine-4-carboxylate | CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1 | 60,815 | null | 1 | InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3 | -1 | R1|R13|R19|R6|R14|R23|R24|R26|R27|R27|R27|R30|R30|R37| | training | null | 1 | 2,208 |
B3DB_classification_1420 | carfentanil | methyl 1-(2-phenylethyl)-4-(n-propanoylanilino)piperidine-4-carboxylate | CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccccc2)CC1 | 62,156 | null | 1 | InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_1421 | trimethoprim | n-[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-n-phenylpropanamide | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1 | 51,263 | null | 1 | InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3 | -1 | R1|R13|R19|R6|R14|R15|R23|R24|R27|R27|R27|R30|R30|R36| | training | null | 1 | 2,208 |
B3DB_classification_1422 | lofentanil | methyl (3s,4r)-3-methyl-1-(2-phenylethyl)-4-(n-propanoylanilino)piperidine-4-carboxylate | CCC(=O)N(c1ccccc1)[C@]1(C(=O)OC)CCN(CCc2ccccc2)C[C@@H]1C | 65,499 | null | 1 | InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3/t20-,25+/m0/s1 | -1 | R1|R24|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_1423 | trefentanil | n-[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-phenylpiperidin-4-yl]-n-(2-fluorophenyl)propanamide;hydron;chloride | CCC(=O)N(c1ccccc1F)C1(c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1 | 60,728 | null | 1 | InChI=1S/C25H31FN6O2/c1-3-23(33)32(22-13-9-8-12-21(22)26)25(20-10-6-5-7-11-20)14-16-29(17-15-25)18-19-31-24(34)30(4-2)27-28-31/h5-13H,3-4,14-19H2,1-2H3 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_1425 | parapropamol | n-(4-hydroxyphenyl)propanamide | CCC(=O)Nc1ccc(O)cc1 | 74,325 | null | 1 | InChI=1S/C9H11NO2/c1-2-9(12)10-7-3-5-8(11)6-4-7/h3-6,11H,2H2,1H3,(H,10,12) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_1426 | alphaprodine (betaprodine) | (1,3-dimethyl-4-phenylpiperidin-4-yl) propanoate | CCC(=O)OC1(c2ccccc2)CCN(C)CC1C | 6,471 | null | 1 | InChI=1S/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1433 | dextropropoxyphene | [(2s,3r)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate | CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C | 10,100 | null | 1 | InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1 | -1 | R1|R1|R6|R15|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_1441 | alphameprodine/betameprodine | [(3s,4r)-3-ethyl-1-methyl-4-phenylpiperidin-4-yl] propanoate | CCC(=O)O[C@]1(c2ccccc2)CCN(C)C[C@@H]1CC | 61,119 | null | 1 | InChI=1S/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3/t14-,17+/m0/s1 | -1 | R1|R6|R24|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1442 | propiomazine | 1-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one | CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2 | 4,940 | null | 1 | InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1443 | carphenazine | 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one | CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2 | 18,104 | null | 1 | InChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3 | -1 | R1|R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R27|R30|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_1444 | ibrotamide | 2-bromo-2-ethyl-3-methylbutanamide | CCC(Br)(C(N)=O)C(C)C | 216,287 | null | 1 | InChI=1S/C7H14BrNO/c1-4-7(8,5(2)3)6(9)10/h5H,4H2,1-3H3,(H2,9,10) | -1 | R1|R13|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1445 | acecarbromal | n-(acetylcarbamoyl)-2-bromo-2-ethylbutanamide | CCC(Br)(CC)C(=O)NC(=O)NC(C)=O | 6,489 | null | 1 | InChI=1S/C9H15BrN2O3/c1-4-9(10,5-2)7(14)12-8(15)11-6(3)13/h4-5H2,1-3H3,(H2,11,12,13,14,15) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_1446 | carbromal | 2-bromo-n-carbamoyl-2-ethylbutanamide | CCC(Br)(CC)C(=O)NC(N)=O | 6,488 | null | 1 | InChI=1S/C7H13BrN2O2/c1-3-7(8,4-2)5(11)10-6(9)12/h3-4H2,1-2H3,(H3,9,10,11,12) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_1447 | pheneturide | n-carbamoyl-2-phenylbutanamide | CCC(C(=O)NC(N)=O)c1ccccc1 | 72,060 | null | 1 | InChI=1S/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15) | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1448 | fenbutrazate | 2-(3-methyl-2-phenylmorpholin-4-yl)ethyl 2-phenylbutanoate | CCC(C(=O)OCCN1CCOC(c2ccccc2)C1C)c1ccccc1 | 20,395 | null | 1 | InChI=1S/C23H29NO3/c1-3-21(19-10-6-4-7-11-19)23(25)27-17-15-24-14-16-26-22(18(24)2)20-12-8-5-9-13-20/h4-13,18,21-22H,3,14-17H2,1-2H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1449 | etiracetam | 2-(2-oxopyrrolidin-1-yl)butanamide | CCC(C(N)=O)N1CCCC1=O | 59,708 | null | 1 | InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12) | -1 | R1|R19|R6|R14|R23|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1450 | emylcamate | 3-methylpentan-3-yl carbamate | CCC(C)(CC)OC(N)=O | 6,526 | null | 1 | InChI=1S/C7H15NO2/c1-4-7(3,5-2)10-6(8)9/h4-5H2,1-3H3,(H2,8,9) | -1 | R1|R13|R19|R6|R24|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_1453 | nisobamate | [2-(carbamoyloxymethyl)-2,3-dimethylpentyl] n-propan-2-ylcarbamate | CCC(C)C(C)(COC(N)=O)COC(=O)NC(C)C | 31,767 | null | 1 | InChI=1S/C13H26N2O4/c1-6-10(4)13(5,7-18-11(14)16)8-19-12(17)15-9(2)3/h9-10H,6-8H2,1-5H3,(H2,14,16)(H,15,17) | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1454 | mebutamate | [2-(carbamoyloxymethyl)-2,3-dimethylpentyl] carbamate | CCC(C)C(C)(COC(N)=O)COC(N)=O | 6,151 | null | 1 | InChI=1S/C10H20N2O4/c1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)14/h7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14) | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1455 | capuride | n-carbamoyl-2-ethyl-3-methylpentanamide | CCC(C)C(CC)C(=O)NC(N)=O | 231,285 | null | 1 | InChI=1S/C9H18N2O2/c1-4-6(3)7(5-2)8(12)11-9(10)13/h6-7H,4-5H2,1-3H3,(H3,10,11,12,13) | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1456 | valnoctamide | 2-ethyl-3-methylpentanamide | CCC(C)C(CC)C(N)=O | 20,140 | null | 1 | InChI=1S/C8H17NO/c1-4-6(3)7(5-2)8(9)10/h6-7H,4-5H2,1-3H3,(H2,9,10) | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1458 | butobarbitone | 5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione | CCC(C)C1(CC)C(=O)NC(=O)NC1=O | 2,479 | null | 1 | InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15) | -1 | R1|R13|R19|R6|R14|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1461 | etryptamine | 1-(1h-indol-3-yl)butan-2-amine | CCC(N)Cc1c[nH]c2ccccc12 | 8,367 | null | 1 | InChI=1S/C12H16N2/c1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12/h3-6,8,10,14H,2,7,13H2,1H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1462 | hydroxyphenamate (oxyfenamate) | (2-hydroxy-2-phenylbutyl) carbamate | CCC(O)(COC(N)=O)c1ccccc1 | 5,752 | null | 1 | InChI=1S/C11H15NO3/c1-2-11(14,8-15-10(12)13)9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3,(H2,12,13) | -1 | R1|R13|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1463 | betamethadol | 6-(dimethylamino)-4,4-diphenylheptan-3-ol | CCC(O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1 | 28,397 | null | 1 | InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3 | -1 | R1|R19|R19|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1464 | levacetylmethadol | [6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate | CCC(OC(C)=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1 | 10,517 | null | 1 | InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3 | -1 | R1|R19|R6|R6|R27|R27|R30|R37| | training | null | 1 | 2,208 |
B3DB_classification_1467 | bemegride | 4-ethyl-4-methylpiperidine-2,6-dione | CCC1(C)CC(=O)NC(=O)C1 | 2,310 | null | 1 | InChI=1S/C8H13NO2/c1-3-8(2)4-6(10)9-7(11)5-8/h3-5H2,1-2H3,(H,9,10,11) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_1469 | heptabarb | 5-(cyclohepten-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione | CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O | 10,518 | null | 1 | InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_1470 | pyrithyldione | 3,3-diethyl-1h-pyridine-2,4-dione | CCC1(CC)C(=O)C=CNC1=O | 4,994 | null | 1 | InChI=1S/C9H13NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h5-6H,3-4H2,1-2H3,(H,10,12) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_1471 | metharbital | 5,5-diethyl-1-methyl-1,3-diazinane-2,4,6-trione | CCC1(CC)C(=O)NC(=O)N(C)C1=O | 4,099 | null | 1 | InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_1472 | phetharbital | 5,5-diethyl-1-phenyl-1,3-diazinane-2,4,6-trione | CCC1(CC)C(=O)NC(=O)N(c2ccccc2)C1=O | 9,650 | null | 1 | InChI=1S/C14H16N2O3/c1-3-14(4-2)11(17)15-13(19)16(12(14)18)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,15,17,19) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_1473 | ethypicone | 3,3-diethyl-5-methyl-1h-pyridine-2,4-dione | CCC1(CC)C(=O)NC=C(C)C1=O | 68,842 | null | 1 | InChI=1S/C10H15NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h6H,4-5H2,1-3H3,(H,11,13) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_1474 | methyprylon | 3,3-diethyl-5-methylpiperidine-2,4-dione | CCC1(CC)C(=O)NCC(C)C1=O | 4,162 | null | 1 | InChI=1S/C10H17NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h7H,4-6H2,1-3H3,(H,11,13) | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1477 | eterobarb | 5-ethyl-1,3-bis(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione | CCC1(c2ccccc2)C(=O)N(COC)C(=O)N(COC)C1=O | 33,925 | null | 1 | InChI=1S/C16H20N2O5/c1-4-16(12-8-6-5-7-9-12)13(19)17(10-22-2)15(21)18(11-23-3)14(16)20/h5-9H,4,10-11H2,1-3H3 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_1478 | benzobarbital | 1-benzoyl-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione | CCC1(c2ccccc2)C(=O)NC(=O)N(C(=O)c2ccccc2)C1=O | 12,938 | null | 1 | InChI=1S/C19H16N2O4/c1-2-19(14-11-7-4-8-12-14)16(23)20-18(25)21(17(19)24)15(22)13-9-5-3-6-10-13/h3-12H,2H2,1H3,(H,20,23,25) | -1 | R1|R13|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1479 | mephobarbital(methylphenobarbital) | 5-ethyl-1-methyl-5-phenyl-1,3-diazinane-2,4,6-trione | CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O | 8,271 | null | 1 | InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18) | -1 | R1|R13|R19|R6|R14|R23|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1480 | methetoin | 5-ethyl-1-methyl-5-phenylimidazolidine-2,4-dione | CCC1(c2ccccc2)C(=O)NC(=O)N1C | 21,908 | null | 1 | InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)13-11(16)14(12)2/h4-8H,3H2,1-2H3,(H,13,15,16) | -1 | R1|R13|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1481 | piperacillin | 3-ethyl-3-phenylpiperidine-2,6-dione | CCC1(c2ccccc2)CCC(=O)NC1=O | 3,487 | null | 1 | InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16) | -1 | R1|R13|R19|R6|R27|R27|R30|R36| | training | null | 1 | 2,208 |
B3DB_classification_1482 | mephenytoin | 5-ethyl-3-methyl-5-phenylimidazolidine-2,4-dione | CCC1(c2ccccc2)NC(=O)N(C)C1=O | 4,060 | null | 1 | InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16) | -1 | R1|R13|R19|R6|R14|R23|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1483 | iminophenimide | 3-ethyl-3-phenylpiperazine-2,6-dione | CCC1(c2ccccc2)NCC(=O)NC1=O | 163,317 | null | 1 | InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)11(16)14-10(15)8-13-12/h3-7,13H,2,8H2,1H3,(H,14,15,16) | -1 | R1|R13|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1484 | etoxadrol | 2-(2-ethyl-2-phenyl-1,3-dioxolan-4-yl)piperidine | CCC1(c2ccccc2)OCC(C2CCCCN2)O1 | 19,324 | null | 1 | InChI=1S/C16H23NO2/c1-2-16(13-8-4-3-5-9-13)18-12-15(19-16)14-10-6-7-11-17-14/h3-5,8-9,14-15,17H,2,6-7,10-12H2,1H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1487 | fenimide | 4-ethyl-3-methyl-3-phenylpyrrolidine-2,5-dione | CCC1C(=O)NC(=O)C1(C)c1ccccc1 | 6,068 | null | 1 | InChI=1S/C13H15NO2/c1-3-10-11(15)14-12(16)13(10,2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3,(H,14,15,16) | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1499 | methitural | 5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione | CCCC(C)C1(CCSC)C(=O)NC(=S)NC1=O | 3,032,307 | null | 1 | InChI=1S/C12H20N2O2S2/c1-4-5-8(2)12(6-7-18-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17) | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1500 | tetrabarbital | 5-ethyl-5-hexan-3-yl-1,3-diazinane-2,4,6-trione | CCCC(CC)C1(CC)C(=O)NC(=O)NC1=O | 101,534 | null | 1 | InChI=1S/C12H20N2O3/c1-4-7-8(5-2)12(6-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17) | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1501 | thiotetrabarbital | 5-ethyl-5-hexan-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione | CCCC(CC)C1(CC)C(=O)NC(=S)NC1=O | 3,083,570 | null | 1 | InChI=1S/C12H20N2O2S/c1-4-7-8(5-2)12(6-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17) | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1502 | valdipromide | 2,2-dipropylpentanamide | CCCC(CCC)(CCC)C(N)=O | 68,689 | null | 1 | InChI=1S/C11H23NO/c1-4-7-11(8-5-2,9-6-3)10(12)13/h4-9H2,1-3H3,(H2,12,13) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_1503 | valproate-pivoxil | 2,2-dimethylpropanoyloxymethyl 2-propylpentanoate | CCCC(CCC)C(=O)OCOC(=O)C(C)(C)C | 71,160 | null | 1 | InChI=1S/C14H26O4/c1-6-8-11(9-7-2)12(15)17-10-18-13(16)14(3,4)5/h11H,6-10H2,1-5H3 | -1 | R1|R7|R13|R19|R6|R24|R27|R27|R27|R29|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_1504 | valpromide | 2-propylpentanamide | CCCC(CCC)C(N)=O | 71,113 | null | 1 | InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_1506 | chlorobutanol | 1-chlorobutan-1-ol | CCCC(O)Cl | 13,592,249 | null | 1 | InChI=1S/C4H9ClO/c1-2-3-4(5)6/h4,6H,2-3H2,1H3 | -1 | R1|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1515 | carbubarb | 2-(5-butyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethyl carbamate | CCCCC1(CCOC(N)=O)C(=O)NC(=O)NC1=O | 13,743 | null | 1 | InChI=1S/C11H17N3O5/c1-2-3-4-11(5-6-19-9(12)17)7(15)13-10(18)14-8(11)16/h2-6H2,1H3,(H2,12,17)(H2,13,14,15,16,18) | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_1521 | fluphenazine-enanthate | 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl heptanoate | CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | 3,389 | null | 1 | InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_1523 | octamoxin | octan-2-ylhydrazine | CCCCCCC(C)NN | 20,811 | null | 1 | InChI=1S/C8H20N2/c1-3-4-5-6-7-8(2)10-9/h8,10H,3-7,9H2,1-2H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1525 | bromperidol-decanoate | [4-(4-bromophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate | CCCCCCCCCC(=O)OC1(c2ccc(Br)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1 | 156,321 | null | 1 | InChI=1S/C31H41BrFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_1526 | haloperidol decanoate | [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate | CCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1 | 52,919 | null | 1 | InChI=1S/C31H41ClFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_1529 | pipotiazine palmitate | 2-[1-[3-[2-(dimethylsulfamoyl)phenothiazin-10-yl]propyl]piperidin-4-yl]ethyl hexadecanoate | CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1 | 37,767 | null | 1 | InChI=1S/C40H63N3O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-40(44)47-32-27-34-25-30-42(31-26-34)28-19-29-43-36-20-17-18-21-38(36)48-39-24-23-35(33-37(39)43)49(45,46)41(2)3/h17-18,20-21,23-24,33-34H,4-16,19,22,25-32H2,1-3H3 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_1534 | sameridine | n-ethyl-1-hexyl-n-methyl-4-phenylpiperidine-4-carboxamide | CCCCCCN1CCC(C(=O)N(C)CC)(c2ccccc2)CC1 | 65,996 | null | 1 | InChI=1S/C21H34N2O/c1-4-6-7-11-16-23-17-14-21(15-18-23,20(24)22(3)5-2)19-12-9-8-10-13-19/h8-10,12-13H,4-7,11,14-18H2,1-3H3 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
B3DB_classification_1541 | umespirone | 3-butyl-7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone | CCCCN1C(=O)C2C(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C(=O)C(C1=O)C2(C)C | 65,902 | null | 1 | InChI=1S/C28H40N4O5/c1-5-6-14-31-24(33)22-26(35)32(27(36)23(25(31)34)28(22,2)3)15-10-9-13-29-16-18-30(19-17-29)20-11-7-8-12-21(20)37-4/h7-8,11-12,22-23H,5-6,9-10,13-19H2,1-4H3 | -1 | R1|R6|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1543 | tybamate | [2-(carbamoyloxymethyl)-2-methylpentyl] n-butylcarbamate | CCCCNC(=O)OCC(C)(CCC)COC(N)=O | 20,266 | null | 1 | InChI=1S/C13H26N2O4/c1-4-6-8-15-12(17)19-10-13(3,7-5-2)9-18-11(14)16/h4-10H2,1-3H3,(H2,14,16)(H,15,17) | -1 | R1|R13|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1550 | difebarbamate | [1-butoxy-3-[3-(3-butoxy-2-carbamoyloxypropyl)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate | CCCCOCC(CN1C(=O)N(CC(COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O | 71,880 | null | 1 | InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36) | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1551 | febarbamate | [1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate | CCCCOCC(CN1C(=O)NC(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O | 25,803 | null | 1 | InChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27) | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1552 | dyclonine hydrochloride | 1-(4-butoxyphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride | CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1 | 3,180 | null | 0 | InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3 | -1 | R1|R13|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1553 | captodiame | 2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-n,n-dimethylethanamine | CCCCSc1ccc(C(SCCN(C)C)c2ccccc2)cc1 | 10,240 | null | 1 | InChI=1S/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3 | -1 | R1|R19|R6|R27|R27|R30| | training | null | 1 | 2,208 |
B3DB_classification_1555 | denbufylline | 1,3-dibutyl-7-(2-oxopropyl)purine-2,6-dione | CCCCn1c(=O)c2c(ncn2CC(C)=O)n(CCCC)c1=O | 2,984 | null | 1 | InChI=1S/C16H24N4O3/c1-4-6-8-19-14-13(18(11-17-14)10-12(3)21)15(22)20(16(19)23)9-7-5-2/h11H,4-10H2,1-3H3 | -1 | R1|R13|R19|R6|R24|R27|R27|R27|R30|R30| | training | null | 1 | 2,208 |
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