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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