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_1029
|
9-c17
|
n,n'-bis(3-ethylphenyl)ethanimidamide
|
CCc1cccc(N=C(C)Nc2cccc(CC)c2)c1
| 19,427,054
| 1.2
| 1
|
InChI=1S/C18H22N2/c1-4-15-8-6-10-17(12-15)19-14(3)20-18-11-7-9-16(5-2)13-18/h6-13H,4-5H2,1-3H3,(H,19,20)
| null |
R2|R2|R8|R27|R43|R47|R48|
|
training
| null | 1
| 2,208
|
B3DB_classification_1030
|
promazine
|
n,n-dimethyl-3-phenothiazin-10-ylpropan-1-amine
|
CN(C)CCCN1c2ccccc2Sc2ccccc21
| 4,926
| 1.23
| 1
|
InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3
| null |
R3|R4|R50|R40|R38|R41|R8|R21|R27|R2|R2|R27|R3|R11|R12|R17|R18|R25|R26|R27|R31|R35|R36|R42|R43|R46|R47|R48|R49|R49|
|
training
| null | 1
| 2,208
|
B3DB_classification_1031
|
chembl244205
|
6-(4-fluorophenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol
|
Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(F)cc3)ccc2c1
| 11,720,175
| 1.25
| 1
|
InChI=1S/C29H28FNO3/c30-23-7-4-21(5-8-23)27-14-6-22-20-24(32)9-15-28(22)29(27)34-26-12-10-25(11-13-26)33-19-18-31-16-2-1-3-17-31/h4-15,20,32H,1-3,16-19H2
| null |
R47|
|
training
| null | 1
| 2,208
|
B3DB_classification_1034
|
diphenhydramine
|
2-benzhydryloxy-n,n-dimethylethanamine
|
CN(C)CCOC(c1ccccc1)c1ccccc1
| 3,100
| 1.3
| 1
|
InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
| null |
R42|R2|R2|R3|R8|R18|R21|R25|R26|R27|R27|R27|R38|R41|R43|R46|R47|R40|
|
training
| null | 1
| 2,208
|
B3DB_classification_1035
|
haloperidol
|
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
|
O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
| 3,559
| 1.3
| 1
|
InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
| null |
R18|R26|R27|R5|R2|R2|R8|R21|R27|R27|R12|R25|R35|R36|R39|R42|R43|R44|R47|R50|R4|R40|
|
training
| null | 1
| 2,208
|
B3DB_classification_1036
|
promethazine
|
n,n-dimethyl-1-phenothiazin-10-ylpropan-2-amine
|
CC(CN1c2ccccc2Sc2ccccc21)N(C)C
| 4,927
| 1.3
| 1
|
InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
| null |
R42|R47|
|
training
| null | 1
| 2,208
|
B3DB_classification_1037
|
maprotiline
|
n-methyl-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine
|
CNCCCC12CCC(c3ccccc31)c1ccccc12
| 4,011
| 1.3
| 1
|
InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3
| null |
R2|R2|R25|R27|R46|
|
training
| null | 1
| 2,208
|
B3DB_classification_1038
|
trihexyphenidyl
|
1-cyclohexyl-1-phenyl-3-piperidin-1-ylpropan-1-ol
|
OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
| 5,572
| 1.32
| 1
|
InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
| null |
R47|
|
training
| null | 1
| 2,208
|
B3DB_classification_1039
|
nor-1-chlorpromazine
|
3-(1-chlorophenothiazin-10-yl)-n-methylpropan-1-amine
|
CNCCCN1c2ccccc2Sc2cccc(Cl)c21
| 154,294,793
| 1.37
| 1
|
InChI=1S/C16H17ClN2S/c1-18-10-5-11-19-13-7-2-3-8-14(13)20-15-9-4-6-12(17)16(15)19/h2-4,6-9,18H,5,10-11H2,1H3
| null |
R18|R26|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_1044
|
bromperidol
|
4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
|
O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1
| 2,448
| 1.38
| 1
|
InChI=1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
| null |
R2|R2|R8|R18|R20|R21|R25|R26|R27|R27|R27|R36|R39|R43|R44|R47|R4|
|
training
| null | 1
| 2,208
|
B3DB_classification_1045
|
bromperidol
| null |
O=C(CCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1
| null | 1.38
| 1
|
InChI=1S/C20H21BrFNO2/c21-17-5-3-16(4-6-17)20(25)10-13-23(14-11-20)12-9-19(24)15-1-7-18(22)8-2-15/h1-8,25H,9-14H2
| null |
R12|R35|R40|
|
training
| null | 1
| 2,208
|
B3DB_classification_1046
|
1225-64-5
|
3-(2-chlorophenothiazin-10-yl)-n-methylpropan-1-amine
|
CNCCCN1c2ccccc2Sc2ccc(Cl)cc21
| 62,875
| 1.4
| 1
|
InChI=1S/C16H17ClN2S/c1-18-9-4-10-19-13-5-2-3-6-15(13)20-16-8-7-12(17)11-14(16)19/h2-3,5-8,11,18H,4,9-10H2,1H3
| null |
R18|R26|R27|R4|R11|R12|R20|R25|R35|R36|R39|R43|R46|R47|R40|R2|R2|R27|R8|R21|R27|R5|
|
training
| null | 1
| 2,208
|
B3DB_classification_1047
|
117-89-5
|
10-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
|
CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
| 5,566
| 1.4
| 1
|
InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3
| null |
R4|R5|R50|R40|R2|R2|R8|R27|R21|R27|R11|R12|R17|R18|R25|R26|R27|R35|R36|R43|R47|R49|R49|
|
training
| null | 1
| 2,208
|
B3DB_classification_1048
|
bupropion (zyban)
|
2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one
|
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
| 444
| 1.4
| 1
|
InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
| null |
R2|R2|R4|R8|R21|R25|R27|R27|R43|R46|R47|R40|
|
training
| null | 1
| 2,208
|
B3DB_classification_1049
|
chembl4248308
|
10-[3-(4-methylpiperidin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
|
CC1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
| 21,440,942
| 1.44
| 1
|
InChI=1S/C22H25F3N2S/c1-16-9-13-26(14-10-16)11-4-12-27-18-5-2-3-6-20(18)28-21-8-7-17(15-19(21)27)22(23,24)25/h2-3,5-8,15-16H,4,9-14H2,1H3
| null |
R48|R2|R2|R8|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_1050
|
trifluopromazine
|
n,n-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine
|
CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
| 5,568
| 1.44
| 1
|
InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3
| null |
R21|R25|R27|R43|R47|R2|R2|R8|R27|R40|
|
training
| null | 1
| 2,208
|
B3DB_classification_1051
|
-
| null |
CN1CCN(CCCN2c3ccccc3Sc3cccc(C(F)(F)F)c32)CC1
| null | 1.44
| 1
|
InChI=1S/C21H24F3N3S/c1-25-12-14-26(15-13-25)10-5-11-27-17-7-2-3-8-18(17)28-19-9-4-6-16(20(19)27)21(22,23)24/h2-4,6-9H,5,10-15H2,1H3
| null |
R3|R38|R41|R2|R2|R8|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_1052
|
chembl476108
|
4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-(4-fluorophenyl)butan-1-one
|
O=C(CCCN1CCCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
| 11,653,679
| 1.48
| 1
|
InChI=1S/C21H24ClFN2O/c22-18-6-10-20(11-7-18)25-14-2-13-24(15-16-25)12-1-3-21(26)17-4-8-19(23)9-5-17/h4-11H,1-3,12-16H2
| null |
R47|
|
training
| null | 1
| 2,208
|
B3DB_classification_1053
|
fluphenazine
|
2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol
|
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
| 3,372
| 1.5
| 1
|
InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2
| null |
R5|R2|R2|R8|R11|R12|R18|R21|R25|R26|R27|R27|R27|R35|R36|R39|R42|R43|R44|R47|R50|R40|R4|
|
training
| null | 1
| 2,208
|
B3DB_classification_1054
|
chlorpheniramine
|
3-(4-chlorophenyl)-n,n-dimethyl-3-pyridin-2-ylpropan-1-amine
|
CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
| 2,725
| 1.53
| 1
|
InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3
| null |
R47|
|
training
| null | 1
| 2,208
|
B3DB_classification_1057
|
chebi: 568657
|
1-[6-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine
|
FC(F)(F)c1ccc(N2CCNCC2)nc1Cl
| 9,796,408
| 1.64
| 1
|
InChI=1S/C10H11ClF3N3/c11-9-7(10(12,13)14)1-2-8(16-9)17-5-3-15-4-6-17/h1-2,15H,3-6H2
| null |
R2|R2|R8|R18|R21|R25|R26|R27|R27|R27|R36|R43|R47|R49|R4|R40|
|
training
| null | 1
| 2,208
|
B3DB_classification_1062
|
carfimate
|
1-phenylprop-2-ynyl carbamate
|
C#CC(OC(N)=O)c1ccccc1
| 19,111
| 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)
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1065
|
clorgiline
|
3-(2,4-dichlorophenoxy)-n-methyl-n-prop-2-ynylpropan-1-amine
|
C#CCN(C)CCCOc1ccc(Cl)cc1Cl
| 4,380
| null | 1
|
InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1066
|
pargyline
|
n-benzyl-n-methylprop-2-yn-1-amine
|
C#CCN(C)Cc1ccccc1
| 4,688
| null | 1
|
InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1067
|
pinazepam
|
7-chloro-5-phenyl-1-prop-2-ynyl-3h-1,4-benzodiazepin-2-one
|
C#CCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
| 40,391
| null | 1
|
InChI=1S/C18H13ClN2O/c1-2-10-21-16-9-8-14(19)11-15(16)18(20-12-17(21)22)13-6-4-3-5-7-13/h1,3-9,11H,10,12H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1073
|
fursultiamine
|
n-[(4-amino-2-methylpyrimidin-5-yl)methyl]-n-[(e)-5-hydroxy-3-(oxolan-2-ylmethyldisulfanyl)pent-2-en-2-yl]formamide
|
C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N
| 3,002,119
| 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+
| -1
|
R1|R6|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1074
|
bisbentiamine
|
[(e)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[(e)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-benzoyloxypent-2-en-3-yl]disulfanyl]pent-3-enyl] benzoate
|
C/C(=C(/CCOC(=O)c1ccccc1)SS/C(CCOC(=O)c1ccccc1)=C(\C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N
| 3,034,022
| null | 1
|
InChI=1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25+,34-26+
| -1
|
R1|R13|R6|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1075
|
bentiamine
|
[(z)-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
| 3,036,235
| 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
|
R1|R13|R6|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1076
|
benfotiamine
|
s-[(z)-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
| 3,032,771
| 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
|
R1|R13|R6|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1077
|
spirilene
|
8-[(z)-4-(4-fluorophenyl)pent-3-enyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
|
C/C(=C/CCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1
| 6,436,870
| null | 1
|
InChI=1S/C24H28FN3O/c1-19(20-9-11-21(25)12-10-20)6-5-15-27-16-13-24(14-17-27)23(29)26-18-28(24)22-7-3-2-4-8-22/h2-4,6-12H,5,13-18H2,1H3,(H,26,29)/b19-6-
| -1
|
R1|R13|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1078
|
cycotiamine
|
n-[(4-amino-2-methylpyrimidin-5-yl)methyl]-n-[(1e)-1-(2-oxo-1,3-oxathian-4-ylidene)ethyl]formamide
|
C/C(=C1/CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N
| 3,034,024
| null | 1
|
InChI=1S/C13H16N4O3S/c1-8(11-3-4-20-13(19)21-11)17(7-18)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16)/b11-8+
| -1
|
R1|R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1087
|
dinazafone
|
n-(2-benzoyl-4-chlorophenyl)-n-methyl-2-(2-methylprop-2-enylamino)acetamide
|
C=C(C)CNCC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1
| 68,903
| null | 1
|
InChI=1S/C20H21ClN2O2/c1-14(2)12-22-13-19(24)23(3)18-10-9-16(21)11-17(18)20(25)15-7-5-4-6-8-15/h4-11,22H,1,12-13H2,2-3H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1089
|
etacrynicacid
|
2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid
|
C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
| 3,278
| null | 0
|
InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)
| -1
|
R1|R13|R19|R28|R9|R14|R23|R24|R27|R27|R30|R36|
|
training
| null | 1
| 2,208
|
B3DB_classification_1098
|
enprazepine
|
n,n-dimethyl-3-(11-methylidene-6h-benzo[c][1]benzazepin-5-yl)propan-1-amine
|
C=C1c2ccccc2CN(CCCN(C)C)c2ccccc21
| 208,922
| null | 1
|
InChI=1S/C20H24N2/c1-16-18-10-5-4-9-17(18)15-22(14-8-13-21(2)3)20-12-7-6-11-19(16)20/h4-7,9-12H,1,8,13-15H2,2-3H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1099
|
vigabatrin
|
4-aminohex-5-enoic acid
|
C=CC(N)CCC(=O)O
| 5,665
| null | 1
|
InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)
| -1
|
R1|R7|R19|R6|R14|R23|R27|R27|R29|R30|R37|
|
training
| null | 1
| 2,208
|
B3DB_classification_1100
|
vinylbital
|
5-ethenyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione
|
C=CC1(C(C)CCC)C(=O)NC(=O)NC1=O
| 72,135
| 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)
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1105
|
valdetamide
|
2,2-diethylpent-4-enamide
|
C=CCC(CC)(CC)C(N)=O
| 68,845
| null | 1
|
InChI=1S/C9H17NO/c1-4-7-9(5-2,6-3)8(10)11/h4H,1,5-7H2,2-3H3,(H2,10,11)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1106
|
aletamine (alfetamine)
|
1-phenylpent-4-en-2-amine
|
C=CCC(N)Cc1ccccc1
| 20,254
| 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
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1107
|
aprobarbital
|
5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
|
C=CCC1(C(C)C)C(=O)NC(=O)NC1=O
| 6,464
| null | 1
|
InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1108
|
talbutal
|
5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
|
C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O
| 8,275
| null | 1
|
InChI=1S/C11H16N2O3/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
| -1
|
R1|R13|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1109
|
thiamylal
|
5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
|
C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O
| 3,032,285
| 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)
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1111
|
brallobarbital
|
5-(2-bromoprop-2-enyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
|
C=CCC1(CC(=C)Br)C(=O)NC(=O)NC1=O
| 68,416
| null | 1
|
InChI=1S/C10H11BrN2O3/c1-3-4-10(5-6(2)11)7(14)12-9(16)13-8(10)15/h3H,1-2,4-5H2,(H2,12,13,14,15,16)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1112
|
nealbarbital
|
5-(2,2-dimethylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
|
C=CCC1(CC(C)(C)C)C(=O)NC(=O)NC1=O
| 521,716
| null | 1
|
InChI=1S/C12H18N2O3/c1-5-6-12(7-11(2,3)4)8(15)13-10(17)14-9(12)16/h5H,1,6-7H2,2-4H3,(H2,13,14,15,16,17)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1113
|
butalbital
|
5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
|
C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O
| 2,481
| null | 1
|
InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1114
|
proxibarbal
|
5-(2-hydroxypropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
|
C=CCC1(CC(C)O)C(=O)NC(=O)NC1=O
| 17,336
| 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)
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1119
|
alpiropride
|
4-amino-2-methoxy-5-(methylsulfamoyl)-n-[(1-prop-2-enylpyrrolidin-2-yl)methyl]benzamide
|
C=CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)NC)c(N)cc1OC
| 71,253
| 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)
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1120
|
veralipride
|
2,3-dimethoxy-n-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-5-sulfamoylbenzamide
|
C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC
| 47,979
| 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)
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1124
|
uldazepam
|
7-chloro-5-(2-chlorophenyl)-n-prop-2-enoxy-3h-1,4-benzodiazepin-2-amine
|
C=CCONC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1
| 34,274
| null | 1
|
InChI=1S/C18H15Cl2N3O/c1-2-9-24-23-17-11-21-18(13-5-3-4-6-15(13)20)14-10-12(19)7-8-16(14)22-17/h2-8,10H,1,9,11H2,(H,22,23)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1147
|
aceperone
|
n-[[1-[4-(4-fluorophenyl)-4-oxobutyl]-4-phenylpiperidin-4-yl]methyl]acetamide
|
CC(=O)NCC1(c2ccccc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
| 13,122
| null | 1
|
InChI=1S/C24H29FN2O2/c1-19(28)26-18-24(21-6-3-2-4-7-21)13-16-27(17-14-24)15-5-8-23(29)20-9-11-22(25)12-10-20/h2-4,6-7,9-12H,5,8,13-18H2,1H3,(H,26,28)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1148
|
acaprazine
|
n-[3-[4-(2,5-dichlorophenyl)piperazin-1-yl]propyl]acetamide
|
CC(=O)NCCCN1CCN(c2cc(Cl)ccc2Cl)CC1
| 176,864
| null | 1
|
InChI=1S/C15H21Cl2N3O/c1-12(21)18-5-2-6-19-7-9-20(10-8-19)15-11-13(16)3-4-14(15)17/h3-4,11H,2,5-10H2,1H3,(H,18,21)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1151
|
diphoxazide
|
n'-acetyl-3-hydroxy-3,3-diphenylpropanehydrazide
|
CC(=O)NNC(=O)CC(O)(c1ccccc1)c1ccccc1
| 160,415
| null | 1
|
InChI=1S/C17H18N2O3/c1-13(20)18-19-16(21)12-17(22,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,22H,12H2,1H3,(H,18,20)(H,19,21)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1153
|
pidolacetamol
|
(4-acetamidophenyl) (2s)-5-oxopyrrolidine-2-carboxylate
|
CC(=O)Nc1ccc(OC(=O)[C@@H]2CCC(=O)N2)cc1
| 65,920
| null | 1
|
InChI=1S/C13H14N2O4/c1-8(16)14-9-2-4-10(5-3-9)19-13(18)11-6-7-12(17)15-11/h2-5,11H,6-7H2,1H3,(H,14,16)(H,15,17)/t11-/m0/s1
| -1
|
R1|R13|R6|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1154
|
acetaminosalol
|
(4-acetamidophenyl) 2-hydroxybenzoate
|
CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1
| 1,984
| null | 1
|
InChI=1S/C15H13NO4/c1-10(17)16-11-6-8-12(9-7-11)20-15(19)13-4-2-3-5-14(13)18/h2-9,18H,1H3,(H,16,17)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1155
|
butacetin
|
n-[4-[(2-methylpropan-2-yl)oxy]phenyl]acetamide
|
CC(=O)Nc1ccc(OC(C)(C)C)cc1
| 16,426
| null | 1
|
InChI=1S/C12H17NO2/c1-9(14)13-10-5-7-11(8-6-10)15-12(2,3)4/h5-8H,1-4H3,(H,13,14)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1156
|
metacetamol
|
n-(3-hydroxyphenyl)acetamide
|
CC(=O)Nc1cccc(O)c1
| 12,124
| null | 1
|
InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1157
|
levofacetoperane
|
[phenyl(piperidin-2-yl)methyl] acetate
|
CC(=O)OC(c1ccccc1)C1CCCCN1
| 558,526
| 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
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1162
|
acefurtiamine
|
[(e)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-(furan-2-carbonylsulfanyl)pent-3-enyl] 2-acetyloxyacetate
|
CC(=O)OCC(=O)OCC/C(SC(=O)c1ccco1)=C(/C)N(C=O)Cc1cnc(C)nc1N
| 3,037,171
| null | 1
|
InChI=1S/C21H24N4O7S/c1-13(25(12-26)10-16-9-23-14(2)24-20(16)22)18(33-21(29)17-5-4-7-30-17)6-8-31-19(28)11-32-15(3)27/h4-5,7,9,12H,6,8,10-11H2,1-3H3,(H2,22,23,24)/b18-13+
| -1
|
R1|R13|R6|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1185
|
diacetylthiamine
|
[(e)-3-acetylsulfanyl-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]pent-3-enyl] acetate
|
CC(=O)OCC/C(SC(C)=O)=C(/C)N(C=O)Cc1cnc(C)nc1N
| 5,748,361
| null | 1
|
InChI=1S/C16H22N4O4S/c1-10(15(25-13(4)23)5-6-24-12(3)22)20(9-21)8-14-7-18-11(2)19-16(14)17/h7,9H,5-6,8H2,1-4H3,(H2,17,18,19)/b15-10+
| -1
|
R1|R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1195
|
thiopropazate
|
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl acetate
|
CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
| 6,762
| null | 1
|
InChI=1S/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1215
|
cetophenicol/cetofenicol
|
n-[1-(4-acetylphenyl)-1,3-dihydroxypropan-2-yl]-2,2-dichloroacetamide
|
CC(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1
| 312,234
| 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)
| -1
|
R1|R19|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1216
|
aceprometazine
|
1-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]ethanone
|
CC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2
| 26,035
| 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
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1217
|
acepromazine
|
1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone
|
CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
| 6,077
| null | 1
|
InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1218
|
piperacetazine
|
1-[10-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl]phenothiazin-2-yl]ethanone
|
CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2
| 19,675
| null | 1
|
InChI=1S/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1219
|
acetophenazine
|
1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone
|
CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
| 17,676
| null | 1
|
InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1220
|
metamfepramone
|
2-(dimethylamino)-1-phenylpropan-1-one
|
CC(C(=O)c1ccccc1)N(C)C
| 71,872
| null | 1
|
InChI=1S/C11H15NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9H,1-3H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1221
|
clomipramine
|
2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid
|
CC(C)(C(=O)O)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
| 65,820
| null | 0
|
InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36)
| -1
|
R1|R7|R13|R19|R28|R9|R24|R27|R27|R29|R30|R36|
|
training
| null | 1
| 2,208
|
B3DB_classification_1222
|
pivagabine
|
4-(2,2-dimethylpropanoylamino)butanoic acid
|
CC(C)(C)C(=O)NCCCC(=O)O
| 68,888
| null | 1
|
InChI=1S/C9H17NO3/c1-9(2,3)8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1223
|
pivoxazepam
|
(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) 2,2-dimethylpropanoate
|
CC(C)(C)C(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O
| 68,722
| 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)
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1227
|
stiripentol
|
(e)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol
|
CC(C)(C)C(O)/C=C/c1ccc2c(c1)OCO2
| 5,311,454
| 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+
| -1
|
R1|R7|R6|R14|R23|R27|R29|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1230
|
carbuterol
|
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]urea
|
CC(C)(C)NCC(O)c1ccc(O)c(NC(N)=O)c1
| 36,976
| 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)
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1231
|
flerobuterol
|
2-(tert-butylamino)-1-(2-fluorophenyl)ethanol
|
CC(C)(C)NCC(O)c1ccccc1F
| 71,254
| 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
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1233
|
efavirenz
|
4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one
|
CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
| 3,191
| null | 0
|
InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3
| -1
|
R1|R7|R13|R19|R28|R9|R14|R24|R27|R27|R29|R30|R36|
|
training
| null | 1
| 2,208
|
B3DB_classification_1234
|
terfenadine
|
1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-ol
|
CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
| 5,405
| null | 0
|
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
| -1
|
R1|R7|R19|R19|R28|R6|R6|R27|R27|R29|R30|R34|R36|
|
training
| null | 1
| 2,208
|
B3DB_classification_1235
|
buclizine
|
1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)-phenylmethyl]piperazine
|
CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
| 6,729
| 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
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1236
|
hopantenic acid
|
4-[[(2r)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoic acid
|
CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)O
| 28,281
| 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-/m0/s1
| -1
|
R1|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1241
|
clofibric acid
|
2-(4-chlorophenoxy)-2-methylpropanoic acid
|
CC(C)(Oc1ccc(Cl)cc1)C(=O)O
| 2,797
| null | 0
|
InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
| -1
|
R1|R7|R13|R27|R29|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1247
|
bromisoval
|
2-bromo-n-carbamoyl-3-methylbutanamide
|
CC(C)C(Br)C(=O)NC(N)=O
| 2,447
| null | 1
|
InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1259
|
pregabalin
|
(3s)-3-(aminomethyl)-5-methylhexanoic acid
|
CC(C)C[C@H](CN)CC(=O)O
| 5,486,971
| null | 1
|
InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1
| -1
|
R1|R6|R24|R27|R30|R37|
|
training
| null | 1
| 2,208
|
B3DB_classification_1260
|
pramiracetam
|
n-[2-[di(propan-2-yl)amino]ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide
|
CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C
| 51,712
| null | 1
|
InChI=1S/C14H27N3O2/c1-11(2)17(12(3)4)9-7-15-13(18)10-16-8-5-6-14(16)19/h11-12H,5-10H2,1-4H3,(H,15,18)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1264
|
carperone
|
[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] n-propan-2-ylcarbamate
|
CC(C)NC(=O)OC1CCN(CCCC(=O)c2ccc(F)cc2)CC1
| 30,429
| null | 1
|
InChI=1S/C19H27FN2O3/c1-14(2)21-19(24)25-17-9-12-22(13-10-17)11-3-4-18(23)15-5-7-16(20)8-6-15/h5-8,14,17H,3-4,9-13H2,1-2H3,(H,21,24)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1265
|
isoproterenol hydrochloride
|
4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol
|
CC(C)NCC(O)c1ccc(O)c(O)c1
| 3,779
| 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
| -1
|
R1|R14|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1266
|
iproclozide
|
2-(4-chlorophenoxy)-n'-propan-2-ylacetohydrazide
|
CC(C)NNC(=O)COc1ccc(Cl)cc1
| 19,063
| null | 1
|
InChI=1S/C11H15ClN2O2/c1-8(2)13-14-11(15)7-16-10-5-3-9(12)4-6-10/h3-6,8,13H,7H2,1-2H3,(H,14,15)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1267
|
iproniazid
|
n'-propan-2-ylpyridine-4-carbohydrazide
|
CC(C)NNC(=O)c1ccncc1
| 3,748
| null | 1
|
InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13)
| -1
|
R1|R13|R19|R6|R24|R26|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1270
|
doxorubicin
|
n-[2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]-1h-indol-5-yl]methanesulfonamide
|
CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
| 5,625
| null | 0
|
InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3
| -1
|
R1|R13|R19|R28|R9|R14|R15|R23|R24|R27|R27|R30|R36|
|
training
| null | 1
| 2,208
|
B3DB_classification_1272
|
mazapertine succinate
|
butanedioic acid;piperidin-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone
|
CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCC3)c2)CC1
| 60,820
| null | 1
|
InChI=1S/C26H35N3O2/c1-21(2)31-25-12-5-4-11-24(25)28-17-15-27(16-18-28)20-22-9-8-10-23(19-22)26(30)29-13-6-3-7-14-29/h4-5,8-12,19,21H,3,6-7,13-18,20H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1276
|
enkephalin
|
(2s)-2-[[(2s)-2-[[2-[[(2r)-2-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanamide
|
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
| 133,134
| null | 0
|
InChI=1S/C28H38N6O6/c1-16(2)24(25(30)37)34-28(40)22(14-18-7-5-4-6-8-18)33-23(36)15-31-26(38)17(3)32-27(39)21(29)13-19-9-11-20(35)12-10-19/h4-12,16-17,21-22,24,35H,13-15,29H2,1-3H3,(H2,30,37)(H,31,38)(H,32,39)(H,33,36)(H,34,40)/t17-,21+,22+,24+/m1/s1
| -1
|
R1|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1277
|
propantheline
|
methyl-di(propan-2-yl)-[2-(9h-xanthene-9-carbonyloxy)ethyl]azanium;bromide
|
CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C
| 4,934
| null | 0
|
InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1
| -1
|
R1|R13|R9|R23|R27|R27|R30|R36|
|
training
| null | 1
| 2,208
|
B3DB_classification_1278
|
skb-f
|
(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate;bromide
|
CC(C)[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
| 3,746
| null | 0
|
InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
| -1
|
R1|R13|R28|R27|R30|R36|
|
training
| null | 1
| 2,208
|
B3DB_classification_1284
|
alozafone
|
n-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-[1-cyanopropan-2-yl(methyl)amino]-n-methylacetamide
|
CC(CC#N)N(C)CC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1F
| 172,288
| null | 1
|
InChI=1S/C21H21ClFN3O2/c1-14(10-11-24)25(2)13-20(27)26(3)19-9-8-15(22)12-17(19)21(28)16-6-4-5-7-18(16)23/h4-9,12,14H,10,13H2,1-3H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1286
|
butriptyline
|
n,n,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine
|
CC(CC1c2ccccc2CCc2ccccc21)CN(C)C
| 21,772
| null | 1
|
InChI=1S/C21H27N/c1-16(15-22(2)3)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16,21H,12-15H2,1-3H3
| -1
|
R1|R13|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1287
|
niaprazine
|
n-[4-[4-(4-fluorophenyl)piperazin-1-yl]butan-2-yl]pyridine-3-carboxamide
|
CC(CCN1CCN(c2ccc(F)cc2)CC1)NC(=O)c1cccnc1
| 71,919
| null | 1
|
InChI=1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26)
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1288
|
nylidrin
|
4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)propyl]phenol
|
CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1
| 4,567
| null | 0
|
InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3
| -1
|
R1|R14|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1289
|
oxomemazine
|
3-(5,5-dioxophenothiazin-10-yl)-n,n,2-trimethylpropan-1-amine
|
CC(CN(C)C)CN1c2ccccc2S(=O)(=O)c2ccccc21
| 19,396
| null | 1
|
InChI=1S/C18H22N2O2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)23(21,22)18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1290
|
cyamemazine
|
10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile
|
CC(CN(C)C)CN1c2ccccc2Sc2ccc(C#N)cc21
| 62,865
| null | 1
|
InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1291
|
trifluomeprazine
|
n,n,2-trimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine
|
CC(CN(C)C)CN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
| 72,136
| null | 1
|
InChI=1S/C19H21F3N2S/c1-13(11-23(2)3)12-24-15-6-4-5-7-17(15)25-18-9-8-14(10-16(18)24)19(20,21)22/h4-10,13H,11-12H2,1-3H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1292
|
alimemazine
|
n,n,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine
|
CC(CN(C)C)CN1c2ccccc2Sc2ccccc21
| 5,574
| null | 1
|
InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3
| -1
|
R1|R19|R6|R14|R23|R26|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1293
|
mecloxamine
|
2-[1-(4-chlorophenyl)-1-phenylethoxy]-n,n-dimethylpropan-1-amine
|
CC(CN(C)C)OC(C)(c1ccccc1)c1ccc(Cl)cc1
| 3,045,406
| null | 0
|
InChI=1S/C19H24ClNO/c1-15(14-21(3)4)22-19(2,16-8-6-5-7-9-16)17-10-12-18(20)13-11-17/h5-13,15H,14H2,1-4H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1294
|
propizepine
|
6-[2-(dimethylamino)propyl]-11h-pyrido[3,2-c][1,5]benzodiazepin-5-one
|
CC(CN1C(=O)c2cccnc2Nc2ccccc21)N(C)C
| 112,029
| null | 1
|
InChI=1S/C17H20N4O/c1-12(20(2)3)11-21-15-9-5-4-8-14(15)19-16-13(17(21)22)7-6-10-18-16/h4-10,12H,11H2,1-3H3,(H,18,19)
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1295
|
dixyrazine
|
2-[2-[4-(2-methyl-3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol
|
CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21
| 17,182
| null | 1
|
InChI=1S/C24H33N3O2S/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27/h2-9,20,28H,10-19H2,1H3
| -1
|
R1|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1298
|
phenoxybenzamine
|
n-benzyl-n-(2-chloroethyl)-1-phenoxypropan-2-amine
|
CC(COc1ccccc1)N(CCCl)Cc1ccccc1
| 4,768
| null | 0
|
InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3
| -1
|
R1|R14|R23|R27|R30|
|
training
| null | 1
| 2,208
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.