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_1765
|
meclofenoxate
|
2-(dimethylamino)ethyl 2-(4-chlorophenoxy)acetate
|
CN(C)CCOC(=O)COc1ccc(Cl)cc1
| 4,039
| null | 1
|
InChI=1S/C12H16ClNO3/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3
| -1
|
R1|R13|R6|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1766
|
chlorphenoxamine
|
2-[1-(4-chlorophenyl)-1-phenylethoxy]-n,n-dimethylethanamine
|
CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1
| 6,475
| null | 1
|
InChI=1S/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3
| -1
|
R1|R13|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1767
|
bromodiphenhydramine
|
2-[(4-bromophenyl)-phenylmethoxy]-n,n-dimethylethanamine
|
CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1
| 2,444
| null | 1
|
InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3
| -1
|
R1|R19|R6|R14|R23|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1768
|
bufenadrine
|
2-[(2-tert-butylphenyl)-phenylmethoxy]-n,n-dimethylethanamine
|
CN(C)CCOC(c1ccccc1)c1ccccc1C(C)(C)C
| 21,916
| null | 1
|
InChI=1S/C21H29NO/c1-21(2,3)19-14-10-9-13-18(19)20(23-16-15-22(4)5)17-11-7-6-8-12-17/h6-14,20H,15-16H2,1-5H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1770
|
zotepine
|
2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-n,n-dimethylethanamine
|
CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21
| 5,736
| null | 1
|
InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R27|R30|R30|R37|
|
training
| null | 1
| 2,208
|
B3DB_classification_1771
|
noxiptiline
|
n,n-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylideneamino)oxyethanamine
|
CN(C)CCON=C1c2ccccc2CCc2ccccc21
| 21,087
| null | 1
|
InChI=1S/C19H22N2O/c1-21(2)13-14-22-20-19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)19/h3-10H,11-14H2,1-2H3
| -1
|
R1|R7|R13|R19|R6|R24|R27|R27|R27|R29|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1772
|
dexnafenodone
|
(2s)-2-[2-(dimethylamino)ethyl]-2-phenyl-3,4-dihydronaphthalen-1-one
|
CN(C)CC[C@]1(c2ccccc2)CCc2ccccc2C1=O
| 65,834
| null | 1
|
InChI=1S/C20H23NO/c1-21(2)15-14-20(17-9-4-3-5-10-17)13-12-16-8-6-7-11-18(16)19(20)22/h3-11H,12-15H2,1-2H3/t20-/m0/s1
| -1
|
R1|R6|R24|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1773
|
psilocybine
|
[3-[2-(dimethylamino)ethyl]-1h-indol-4-yl] dihydrogen phosphate
|
CN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12
| 10,624
| null | 1
|
InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1774
|
6304-27-4
|
n,n-dimethyl-2-pyridin-2-ylethanamine
|
CN(C)CCc1ccccn1
| 80,554
| null | 1
|
InChI=1S/C9H14N2/c1-11(2)8-6-9-5-3-4-7-10-9/h3-5,7H,6,8H2,1-2H3
| -1
|
R1|R1|R1|R13|R19|R19|R28|R28|R9|R9|R24|R27|R27|R27|R30|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1775
|
dimethazan
|
7-[2-(dimethylamino)ethyl]-1,3-dimethylpurine-2,6-dione
|
CN(C)CCn1cnc2c1c(=O)n(C)c(=O)n2C
| 10,612
| null | 1
|
InChI=1S/C11H17N5O2/c1-13(2)5-6-16-7-12-9-8(16)10(17)15(4)11(18)14(9)3/h7H,5-6H2,1-4H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1777
|
adinazolam
|
1-(8-chloro-6-phenyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-n,n-dimethylmethanamine
|
CN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
| 37,632
| null | 1
|
InChI=1S/C19H18ClN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1778
|
pipotiazine
|
10-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl]-n,n-dimethylphenothiazine-2-sulfonamide
|
CN(C)S(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2
| 62,867
| null | 1
|
InChI=1S/C24H33N3O3S2/c1-25(2)32(29,30)20-8-9-24-22(18-20)27(21-6-3-4-7-23(21)31-24)14-5-13-26-15-10-19(11-16-26)12-17-28/h3-4,6-9,18-19,28H,5,10-17H2,1-2H3
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1779
|
dapoxetine
|
(1s)-n,n-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine
|
CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1
| 71,353
| null | 1
|
InChI=1S/C21H23NO/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21/h3-14,20H,15-16H2,1-2H3/t20-/m0/s1
| -1
|
R1|R13|R6|R24|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1792
|
cinfenine
|
(e)-n-(2-benzhydryloxyethyl)-n-methyl-3-phenylprop-2-en-1-amine
|
CN(C/C=C/c1ccccc1)CCOC(c1ccccc1)c1ccccc1
| 6,443,800
| null | 1
|
InChI=1S/C25H27NO/c1-26(19-11-14-22-12-5-2-6-13-22)20-21-27-25(23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-18,25H,19-21H2,1H3/b14-11+
| -1
|
R1|R13|R6|R24|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1793
|
lofepramine
|
1-(4-chlorophenyl)-2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]ethanone;hydron;chloride
|
CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1
| 3,947
| null | 1
|
InChI=1S/C26H27ClN2O/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1797
|
temazepam
|
7-chloro-3-hydroxy-1-methyl-5-phenyl-3h-1,4-benzodiazepin-2-one
|
CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21
| 5,391
| null | 1
|
InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3
| -1
|
R1|R19|R19|R28|R6|R14|R26|R27|R27|R30|R34|R36|R36|R50|
|
training
| null | 1
| 2,208
|
B3DB_classification_1798
|
lormetazepam
|
7-chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-3h-1,4-benzodiazepin-2-one
|
CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
| 13,314
| null | 1
|
InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3
| -1
|
R1|R19|R6|R14|R23|R27|R27|R30|R50|
|
training
| null | 1
| 2,208
|
B3DB_classification_1799
|
flutemazepam
|
7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-methyl-3h-1,4-benzodiazepin-2-one
|
CN1C(=O)C(O)N=C(c2ccccc2F)c2cc(Cl)ccc21
| 40,344
| null | 1
|
InChI=1S/C16H12ClFN2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1800
|
triflubazam
|
1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione
|
CN1C(=O)CC(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
| 31,157
| null | 1
|
InChI=1S/C17H13F3N2O2/c1-21-13-8-7-11(17(18,19)20)9-14(13)22(16(24)10-15(21)23)12-5-3-2-4-6-12/h2-9H,10H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1801
|
methsuximide(mesuximide)
|
1,3-dimethyl-3-phenylpyrrolidine-2,5-dione
|
CN1C(=O)CC(C)(c2ccccc2)C1=O
| 6,476
| null | 1
|
InChI=1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3
| -1
|
R1|R13|R19|R6|R14|R23|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1803
|
roxoperone
|
8-[4-(4-fluorophenyl)-4-oxobutyl]-2-methyl-2,8-diazaspiro[4.5]decane-1,3-dione
|
CN1C(=O)CC2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
| 71,117
| null | 1
|
InChI=1S/C19H23FN2O3/c1-21-17(24)13-19(18(21)25)8-11-22(12-9-19)10-2-3-16(23)14-4-6-15(20)7-5-14/h4-7H,2-3,8-13H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1807
|
carburazepam
|
7-chloro-1-methyl-2-oxo-5-phenyl-3,5-dihydro-1,4-benzodiazepine-4-carboxamide
|
CN1C(=O)CN(C(N)=O)C(c2ccccc2)c2cc(Cl)ccc21
| 68,787
| null | 1
|
InChI=1S/C17H16ClN3O2/c1-20-14-8-7-12(18)9-13(14)16(11-5-3-2-4-6-11)21(17(19)23)10-15(20)22/h2-9,16H,10H2,1H3,(H2,19,23)
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1808
|
clazolam
|
2-chloro-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one
|
CN1C(=O)CN2CCc3ccccc3C2c2cc(Cl)ccc21
| 24,107
| null | 1
|
InChI=1S/C18H17ClN2O/c1-20-16-7-6-13(19)10-15(16)18-14-5-3-2-4-12(14)8-9-21(18)11-17(20)22/h2-7,10,18H,8-9,11H2,1H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1809
|
tetrazepam
|
7-chloro-5-(cyclohexen-1-yl)-1-methyl-3h-1,4-benzodiazepin-2-one
|
CN1C(=O)CN=C(C2=CCCCC2)c2cc(Cl)ccc21
| 25,215
| null | 1
|
InChI=1S/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3
| -1
|
R1|R13|R19|R6|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1810
|
menitrazepam
|
5-(cyclohexen-1-yl)-1-methyl-7-nitro-3h-1,4-benzodiazepin-2-one
|
CN1C(=O)CN=C(C2=CCCCC2)c2cc([N+](=O)[O-])ccc21
| 189,875
| null | 1
|
InChI=1S/C16H17N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1811
|
nimetazepam
|
1-methyl-7-nitro-5-phenyl-3h-1,4-benzodiazepin-2-one
|
CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21
| 4,496
| null | 1
|
InChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1812
|
fludiazepam
|
7-chloro-5-(2-fluorophenyl)-1-methyl-3h-1,4-benzodiazepin-2-one
|
CN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
| 3,369
| null | 1
|
InChI=1S/C16H12ClFN2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1814
|
sulazepam
|
7-chloro-1-methyl-5-phenyl-3h-1,4-benzodiazepine-2-thione
|
CN1C(=S)CN=C(c2ccccc2)c2cc(Cl)ccc21
| 17,931
| null | 1
|
InChI=1S/C16H13ClN2S/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1815
|
tenoxicam
|
4-hydroxy-2-methyl-1,1-dioxo-n-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide
|
CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
| 54,677,971
| null | 0
|
InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18)
| -1
|
R1|R13|R19|R28|R9|R14|R24|R27|R27|R27|R30|R36|
|
training
| null | 1
| 2,208
|
B3DB_classification_1819
|
atromepine
|
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-methyl-2-phenylpropanoate
|
CN1C2CCC1CC(OC(=O)C(C)(CO)c1ccccc1)C2
| 71,626
| null | 1
|
InChI=1S/C18H25NO3/c1-18(12-20,13-6-4-3-5-7-13)17(21)22-16-10-14-8-9-15(11-16)19(14)2/h3-7,14-16,20H,8-12H2,1-2H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1820
|
hyoscyamine
|
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2s)-3-hydroxy-2-phenylpropanoate
|
CN1C2CCC1CC(OC(=O)[C@H](CO)c1ccccc1)C2
| 64,692
| null | 1
|
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13?,14?,15?,16-/m1/s1
| -1
|
R1|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1821
|
benztropine (benzatropine)
|
3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;sulfuric acid
|
CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2
| 2,344
| null | 1
|
InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3
| -1
|
R1|R19|R14|R23|R26|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1825
|
danitracen
|
10-(1-methylpiperidin-4-ylidene)-9h-anthracen-9-ol
|
CN1CCC(=C2c3ccccc3C(O)c3ccccc32)CC1
| 35,758
| null | 1
|
InChI=1S/C20H21NO/c1-21-12-10-14(11-13-21)19-15-6-2-4-8-17(15)20(22)18-9-5-3-7-16(18)19/h2-9,20,22H,10-13H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1826
|
pizotifen
|
1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine
|
CN1CCC(=C2c3ccccc3CCc3sccc32)CC1
| 27,400
| null | 1
|
InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1827
|
clopipazan
|
4-(2-chloroxanthen-9-ylidene)-1-methylpiperidine
|
CN1CCC(=C2c3ccccc3Oc3ccc(Cl)cc32)CC1
| 43,215
| null | 1
|
InChI=1S/C19H18ClNO/c1-21-10-8-13(9-11-21)19-15-4-2-3-5-17(15)22-18-7-6-14(20)12-16(18)19/h2-7,12H,8-11H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1828
|
pimethixene
|
1-methyl-4-thioxanthen-9-ylidenepiperidine
|
CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1
| 4,822
| null | 1
|
InChI=1S/C19H19NS/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19/h2-9H,10-13H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1829
|
dimelazine
|
10-[(1,3-dimethylpyrrolidin-3-yl)methyl]phenothiazine
|
CN1CCC(C)(CN2c3ccccc3Sc3ccccc32)C1
| 208,838
| null | 1
|
InChI=1S/C19H22N2S/c1-19(11-12-20(2)13-19)14-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-10H,11-14H2,1-2H3
| -1
|
R1|R13|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1830
|
hepzidine
|
1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine
|
CN1CCC(OC2c3ccccc3CCc3ccccc32)CC1
| 70,593
| null | 1
|
InChI=1S/C21H25NO/c1-22-14-12-18(13-15-22)23-21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-9,18,21H,10-15H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1834
|
setiptiline
|
4-methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene
|
CN1CCC2=C(C1)c1ccccc1Cc1ccccc12
| 5,205
| null | 1
|
InChI=1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1835
|
citatepine
|
18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene-4-carbonitrile
|
CN1CCC2=C(CC1)c1cc(C#N)ccc1Sc1ccccc12
| 193,991
| null | 1
|
InChI=1S/C20H18N2S/c1-22-10-8-15-16(9-11-22)18-12-14(13-21)6-7-20(18)23-19-5-3-2-4-17(15)19/h2-7,12H,8-11H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1836
|
erizepine
|
8,18-dimethyl-8,18-diazatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaene
|
CN1CCC2=C(CC1)c1ccccc1N(C)c1ccccc12
| 208,930
| null | 1
|
InChI=1S/C20H22N2/c1-21-13-11-15-16(12-14-21)18-8-4-6-10-20(18)22(2)19-9-5-3-7-17(15)19/h3-10H,11-14H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1837
|
maroxepin
|
18-methyl-8-oxa-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaene
|
CN1CCC2=C(CC1)c1ccccc1Oc1ccccc12
| 68,858
| null | 1
|
InChI=1S/C19H19NO/c1-20-12-10-14-15(11-13-20)17-7-3-5-9-19(17)21-18-8-4-2-6-16(14)18/h2-9H,10-13H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1838
|
pecazine
|
10-[(1-methylpiperidin-3-yl)methyl]phenothiazine
|
CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
| 6,075
| null | 1
|
InChI=1S/C19H22N2S/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21/h2-5,8-11,15H,6-7,12-14H2,1H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1839
|
homochlorcyclizine
|
1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane
|
CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
| 3,627
| null | 1
|
InChI=1S/C19H23ClN2/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17/h2-4,6-11,19H,5,12-15H2,1H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1841
|
loprazolam
|
(2z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4h-imidazo[1,2-a][1,4]benzodiazepin-1-one
|
CN1CCN(/C=C2\N=C3CN=C(c4ccccc4Cl)c4cc([N+](=O)[O-])ccc4N3C2=O)CC1
| 3,033,860
| null | 1
|
InChI=1S/C23H21ClN6O3/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24/h2-7,12,14H,8-11,13H2,1H3/b19-14-
| -1
|
R1|R13|R6|R14|R23|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1844
|
chlorcyclizine
|
1-[(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine
|
CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
| 2,710
| null | 1
|
InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1845
|
schembl11084330
|
(2e)-2-[6-chloro-10-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile
|
CN1CCN(C2=Cc3cc(Cl)ccc3/C(=C\C#N)c3ccccc32)CC1
| 6,446,980
| null | 1
|
InChI=1S/C22H20ClN3/c1-25-10-12-26(13-11-25)22-15-16-14-17(23)6-7-18(16)20(8-9-24)19-4-2-3-5-21(19)22/h2-8,14-15H,10-13H2,1H3/b20-8+
| -1
|
R1|R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1846
|
oxacillin
|
3-chloro-6-(4-methylpiperazin-1-yl)-11h-benzo[b][1,4]benzodiazepine
|
CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
| 135,398,737
| null | 1
|
InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
| -1
|
R1|R7|R13|R13|R19|R6|R14|R15|R24|R27|R27|R27|R27|R29|R30|R30|R34|R36|R37|R50|
|
training
| null | 1
| 2,208
|
B3DB_classification_1847
|
fluperlapine
|
3-fluoro-6-(4-methylpiperazin-1-yl)-11h-benzo[c][1]benzazepine
|
CN1CCN(C2=Nc3cc(F)ccc3Cc3ccccc32)CC1
| 49,381
| null | 1
|
InChI=1S/C19H20FN3/c1-22-8-10-23(11-9-22)19-17-5-3-2-4-14(17)12-15-6-7-16(20)13-18(15)21-19/h2-7,13H,8-12H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1848
|
perlapine
|
6-(4-methylpiperazin-1-yl)-11h-benzo[c][1]benzazepine
|
CN1CCN(C2=Nc3ccccc3Cc3ccccc32)CC1
| 16,106
| null | 1
|
InChI=1S/C19H21N3/c1-21-10-12-22(13-11-21)19-17-8-4-2-6-15(17)14-16-7-3-5-9-18(16)20-19/h2-9H,10-14H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1849
|
clothiapine (clotiapine)
|
8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
|
CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1
| 16,351
| null | 1
|
InChI=1S/C18H18ClN3S/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1850
|
pentiapine
|
5-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,5]benzothiadiazepine
|
CN1CCN(C2=Nc3ccccc3Sc3nccn32)CC1
| 54,742
| null | 1
|
InChI=1S/C15H17N5S/c1-18-8-10-19(11-9-18)14-17-12-4-2-3-5-13(12)21-15-16-6-7-20(14)15/h2-7H,8-11H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1851
|
tenilapine
|
(2e)-2-[9-(4-methylpiperazin-1-yl)-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile
|
CN1CCN(C2=Nc3cscc3/C(=C/C#N)c3cscc32)CC1
| 6,450,478
| null | 1
|
InChI=1S/C17H16N4S2/c1-20-4-6-21(7-5-20)17-15-10-22-8-13(15)12(2-3-18)14-9-23-11-16(14)19-17/h2,8-11H,4-7H2,1H3/b12-2+
| -1
|
R1|R13|R6|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1852
|
clorotepine
|
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
|
CN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
| 1,238
| null | 1
|
InChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1854
|
trans-thiothixene
|
(9e)-n,n-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide
|
CN1CCN(CC/C=C2\c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
| 941,650
| null | 1
|
InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8+
| -1
|
R1|R13|R14|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1855
|
ftormetazine
|
3-(4-methylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one
|
CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
| 969,494
| null | 1
|
InChI=1S/C21H22F3N3OS/c1-25-10-12-26(13-11-25)9-8-20(28)27-16-4-2-3-5-18(16)29-19-7-6-15(14-17(19)27)21(22,23)24/h2-7,14H,8-13H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1856
|
phenobarbital
|
2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
|
CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
| 4,917
| null | 1
|
InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3
| -1
|
R1|R13|R19|R6|R14|R24|R26|R27|R27|R27|R30|R30|R36|
|
training
| null | 1
| 2,208
|
B3DB_classification_1857
|
thioproperazine
|
n,n-dimethyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine-2-sulfonamide
|
CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
| 9,429
| null | 1
|
InChI=1S/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1858
|
imiclopazine
|
1-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]-3-methylimidazolidin-2-one
|
CN1CCN(CCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)C1=O
| 23,896
| null | 1
|
InChI=1S/C25H32ClN5OS/c1-27-11-17-30(25(27)32)18-16-29-14-12-28(13-15-29)9-4-10-31-21-5-2-3-6-23(21)33-24-8-7-20(26)19-22(24)31/h2-3,5-8,19H,4,9-18H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1866
|
medazepam
|
7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine
|
CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21
| 4,041
| null | 1
|
InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|R50|
|
training
| null | 1
| 2,208
|
B3DB_classification_1867
|
nefopam
|
5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
|
CN1CCOC(c2ccccc2)c2ccccc2C1
| 4,450
| null | 1
|
InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3
| -1
|
R1|R19|R6|R14|R23|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1868
|
7-k06
| null |
CN1CC[C@@H]2c3cc(Cl)ccc3Oc3ccccc3[C@H]2C1
| null | null | 1
|
InChI=1S/C18H18ClNO/c1-20-9-8-13-15-10-12(19)6-7-18(15)21-17-5-3-2-4-14(17)16(13)11-20/h2-7,10,13,16H,8-9,11H2,1H3/t13-,16+/m1/s1
| -1
|
R1|R13|R28|R9|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1871
|
lortalamine
|
(1s)-6-chloro-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
|
CN1CC[C@]23NC(=O)CC(c4cc(Cl)ccc4O2)C3C1
| 51,047
| null | 1
|
InChI=1S/C15H17ClN2O2/c1-18-5-4-15-12(8-18)10(7-14(19)17-15)11-6-9(16)2-3-13(11)20-15/h2-3,6,10,12H,4-5,7-8H2,1H3,(H,17,19)/t10?,12?,15-/m0/s1
| -1
|
R1|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1882
|
losindole
|
(3as,4r,9ar)-6-chloro-2-methyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindole
|
CN1C[C@@H]2Cc3ccc(Cl)cc3[C@@H](c3ccccc3)[C@@H]2C1
| 3,045,392
| null | 1
|
InChI=1S/C19H20ClN/c1-21-11-15-9-14-7-8-16(20)10-17(14)19(18(15)12-21)13-5-3-2-4-6-13/h2-8,10,15,18-19H,9,11-12H2,1H3/t15-,18+,19+/m0/s1
| -1
|
R1|R6|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1883
|
org5222
|
(2r,6s)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
|
CN1C[C@@H]2c3cc(Cl)ccc3Oc3ccccc3[C@@H]2C1
| 14,577,080
| null | 1
|
InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15+/m0/s1
| -1
|
R1|R9|R24|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1887
|
granisetron
|
1-methyl-n-[(1s,5r)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide
|
CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2
| 5,284,566
| null | 1
|
InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12?,13-,14+
| -1
|
R1|R15|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1888
|
ricasetron
|
3,3-dimethyl-n-[(1s,5r)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2h-indole-1-carboxamide
|
CN1[C@@H]2CC[C@H]1CC(NC(=O)N1CC(C)(C)c3ccccc31)C2
| 71,785
| null | 1
|
InChI=1S/C19H27N3O/c1-19(2)12-22(17-7-5-4-6-16(17)19)18(23)20-13-10-14-8-9-15(11-13)21(14)3/h4-7,13-15H,8-12H2,1-3H3,(H,20,23)/t13?,14-,15+
| -1
|
R1|R6|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1889
|
mirisetron
|
1-cyclohexyl-n-[(1r,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-4-oxoquinoline-3-carboxamide
|
CN1[C@@H]2CC[C@H]1CC(NC(=O)c1cn(C3CCCCC3)c3ccccc3c1=O)C2
| 60,931
| null | 1
|
InChI=1S/C24H31N3O2/c1-26-18-11-12-19(26)14-16(13-18)25-24(29)21-15-27(17-7-3-2-4-8-17)22-10-6-5-9-20(22)23(21)28/h5-6,9-10,15-19H,2-4,7-8,11-14H2,1H3,(H,25,29)/t16?,18-,19+
| -1
|
R1|R6|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1891
|
tianeptine
|
7-[(3-chloro-6-methyl-5,5-dioxo-11h-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid
|
CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O
| 68,870
| null | 1
|
InChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)
| -1
|
R1|R19|R6|R14|R23|R27|R27|R30|R37|
|
training
| null | 1
| 2,208
|
B3DB_classification_1892
|
tuclazepam
|
[2-chloro-5-(2-chlorophenyl)-1-methyl-3h-1,4-benzodiazepin-2-yl]methanol
|
CN1c2ccccc2C(c2ccccc2Cl)=NCC1(Cl)CO
| 3,050,405
| null | 1
|
InChI=1S/C17H16Cl2N2O/c1-21-15-9-5-3-7-13(15)16(20-10-17(21,19)11-22)12-6-2-4-8-14(12)18/h2-9,22H,10-11H2,1H3
| -1
|
R1|R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1895
|
sertraline
|
7-chloro-4-hydroxy-n-methyl-5-phenyl-3h-1,4-benzodiazepin-2-imine
|
CN=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1
| 2,712
| null | 1
|
InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3
| -1
|
R1|R7|R6|R14|R14|R15|R23|R26|R27|R27|R29|R30|R30|R36|R50|
|
training
| null | 1
| 2,208
|
B3DB_classification_1896
|
clothixamide
|
3-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]-n-methylpropanamide
|
CNC(=O)CCN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc32)CC1
| 20,495
| null | 1
|
InChI=1S/C24H28ClN3OS/c1-26-24(29)10-12-28-15-13-27(14-16-28)11-4-6-19-20-5-2-3-7-22(20)30-23-9-8-18(25)17-21(19)23/h2-3,5-9,17H,4,10-16H2,1H3,(H,26,29)
| -1
|
R1|R19|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1898
|
fluzinamide
|
n-methyl-3-[3-(trifluoromethyl)phenoxy]azetidine-1-carboxamide
|
CNC(=O)N1CC(Oc2cccc(C(F)(F)F)c2)C1
| 53,467
| null | 1
|
InChI=1S/C12H13F3N2O2/c1-16-11(18)17-6-10(7-17)19-9-4-2-3-8(5-9)12(13,14)15/h2-5,10H,6-7H2,1H3,(H,16,18)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1901
|
methoxyphedrine
|
1-(4-methoxyphenyl)-2-(methylamino)propan-1-one
|
CNC(C)C(=O)c1ccc(OC)cc1
| 216,281
| null | 0
|
InChI=1S/C11H15NO2/c1-8(12-2)11(13)9-4-6-10(14-3)7-5-9/h4-8,12H,1-3H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1902
|
hydroxyephedrine
|
4-[1-hydroxy-2-(methylamino)propyl]phenol
|
CNC(C)C(O)c1ccc(O)cc1
| 9,701
| null | 0
|
InChI=1S/C10H15NO2/c1-7(11-2)10(13)8-3-5-9(12)6-4-8/h3-7,10-13H,1-2H3
| -1
|
R1|R19|R6|R14|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1904
|
nomelidine
|
(z)-3-(4-bromophenyl)-n-methyl-3-pyridin-3-ylprop-2-en-1-amine
|
CNC/C=C(/c1ccc(Br)cc1)c1cccnc1
| 5,378,630
| null | 1
|
InChI=1S/C15H15BrN2/c1-17-10-8-15(13-3-2-9-18-11-13)12-4-6-14(16)7-5-12/h2-9,11,17H,10H2,1H3/b15-8-
| -1
|
R1|R13|R6|R24|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1911
|
dl-adrenaline
|
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
|
CNCC(O)c1ccc(O)c(O)c1
| 838
| null | 0
|
InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
| -1
|
R1|R19|R19|R28|R27|R27|R30|R36|
|
training
| null | 1
| 2,208
|
B3DB_classification_1912
|
pivenfrine
|
[3-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dimethylpropanoate
|
CNCC(O)c1cccc(OC(=O)C(C)(C)C)c1
| 130,545
| null | 0
|
InChI=1S/C14H21NO3/c1-14(2,3)13(17)18-11-7-5-6-10(8-11)12(16)9-15-4/h5-8,12,15-16H,9H2,1-4H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1913
|
benzoctamine
|
n-methyl-1-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methanamine
|
CNCC12CCC(c3ccccc31)c1ccccc12
| 28,425
| null | 1
|
InChI=1S/C18H19N/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)15-7-3-5-9-17(15)18/h2-9,13,19H,10-12H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1914
|
duloxetine
|
n-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
|
CNCCC(Oc1cccc2ccccc12)c1cccs1
| 122,252
| null | 1
|
InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3
| -1
|
R1|R19|R14|R23|R27|R27|R30|R37|
|
training
| null | 1
| 2,208
|
B3DB_classification_1915
|
nisoxetine
|
3-(2-methoxyphenoxy)-n-methyl-3-phenylpropan-1-amine
|
CNCCC(Oc1ccccc1OC)c1ccccc1
| 4,500
| null | 1
|
InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1916
|
litracen
|
3-(10,10-dimethylanthracen-9-ylidene)-n-methylpropan-1-amine
|
CNCCC=C1c2ccccc2C(C)(C)c2ccccc21
| 82,730
| null | 1
|
InChI=1S/C20H23N/c1-20(2)18-12-6-4-9-16(18)15(11-8-14-21-3)17-10-5-7-13-19(17)20/h4-7,9-13,21H,8,14H2,1-3H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1917
|
octriptyline
|
n-methyl-3-(11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenylidene)propan-1-amine
|
CNCCC=C1c2ccccc2C2CC2c2ccccc21
| 40,029
| null | 1
|
InChI=1S/C20H21N/c1-21-12-6-11-16-14-7-2-4-9-17(14)19-13-20(19)18-10-5-3-8-15(16)18/h2-5,7-11,19-21H,6,12-13H2,1H3
| -1
|
R1|R13|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1918
|
amedalin
|
3-methyl-3-[3-(methylamino)propyl]-1-phenylindol-2-one
|
CNCCCC1(C)C(=O)N(c2ccccc2)c2ccccc21
| 31,075
| null | 1
|
InChI=1S/C19H22N2O/c1-19(13-8-14-20-2)16-11-6-7-12-17(16)21(18(19)22)15-9-4-3-5-10-15/h3-7,9-12,20H,8,13-14H2,1-2H3
| -1
|
R1|R13|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1919
|
daledalin
|
n-methyl-3-(3-methyl-1-phenyl-2h-indol-3-yl)propan-1-amine
|
CNCCCC1(C)CN(c2ccccc2)c2ccccc21
| 31,707
| null | 1
|
InChI=1S/C19H24N2/c1-19(13-8-14-20-2)15-21(16-9-4-3-5-10-16)18-12-7-6-11-17(18)19/h3-7,9-12,20H,8,13-15H2,1-2H3
| -1
|
R1|R13|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1920
|
talopram
|
3-(3,3-dimethyl-1-phenyl-2-benzofuran-1-yl)-n-methylpropan-1-amine
|
CNCCCC1(c2ccccc2)OC(C)(C)c2ccccc21
| 23,573
| null | 1
|
InChI=1S/C20H25NO/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3
| -1
|
R1|R13|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1921
|
protriptyline
|
n-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine
|
CNCCCC1c2ccccc2C=Cc2ccccc21
| 4,976
| null | 1
|
InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3
| -1
|
R1|R13|R19|R6|R14|R23|R24|R26|R27|R27|R27|R27|R30|R30|R36|
|
training
| null | 1
| 2,208
|
B3DB_classification_1923
|
mezepine
|
3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-n-methylpropan-1-amine
|
CNCCCN1Cc2ccccc2Cc2ccccc21
| 3,047,746
| null | 1
|
InChI=1S/C18H22N2/c1-19-11-6-12-20-14-17-9-3-2-7-15(17)13-16-8-4-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1924
|
monometacrine
|
3-(9,9-dimethylacridin-10-yl)-n-methylpropan-1-amine
|
CNCCCN1c2ccccc2C(C)(C)c2ccccc21
| 145,765
| null | 1
|
InChI=1S/C19H24N2/c1-19(2)15-9-4-6-11-17(15)21(14-8-13-20-3)18-12-7-5-10-16(18)19/h4-7,9-12,20H,8,13-14H2,1-3H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1925
|
tofenacin
|
n-methyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine
|
CNCCOC(c1ccccc1)c1ccccc1C
| 25,315
| null | 1
|
InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)17(19-13-12-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1929
|
tomoxetine
|
(3r)-n-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine
|
CNCC[C@@H](Oc1ccccc1C)c1ccccc1
| 54,841
| null | 1
|
InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
| -1
|
R1|R27|R27|R30|R30|R34|
|
training
| null | 1
| 2,208
|
B3DB_classification_1931
|
levoprotiline
|
(2r)-1-(methylamino)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-2-ol
|
CNC[C@H](O)CC12CCC(c3ccccc31)c1ccccc12
| 53,511
| null | 1
|
InChI=1S/C20H23NO/c1-21-13-14(22)12-20-11-10-15(16-6-2-4-8-18(16)20)17-7-3-5-9-19(17)20/h2-9,14-15,21-22H,10-13H2,1H3/t14-,15?,20?/m1/s1
| -1
|
R1|R6|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1932
|
epinephrine
|
4-[(1r)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
|
CNC[C@H](O)c1ccc(O)c(O)c1
| 5,816
| null | 0
|
InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1
| -1
|
R1|R6|R9|R24|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1934
|
ephedrine
|
(1r,2s)-2-(methylamino)-1-phenylpropan-1-ol
|
CN[C@@H](C)[C@H](O)c1ccccc1
| 9,294
| null | 0
|
InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1
| -1
|
R1|R15|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1941
|
nemonapride
|
n-[(2r,3r)-1-benzyl-2-methylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide
|
CNc1cc(OC)c(C(=O)N[C@@H]2CCN(Cc3ccccc3)[C@@H]2C)cc1Cl
| 156,333
| null | 1
|
InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/t14-,18-/m1/s1
| -1
|
R1|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1970
|
dimethyl terephthalate
|
dimethyl benzene-1,4-dicarboxylate
|
COC(=O)c1ccc(C(=O)OC)cc1
| 8,441
| null | 1
|
InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3
| -1
|
R1|R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1971
|
metomidate
|
methyl 3-(1-phenylethyl)imidazole-4-carboxylate
|
COC(=O)c1cncn1C(C)c1ccccc1
| 21,474
| null | 1
|
InChI=1S/C13H14N2O2/c1-10(11-6-4-3-5-7-11)15-9-14-8-12(15)13(16)17-2/h3-10H,1-2H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1984
|
ocfentanil
|
n-(2-fluorophenyl)-2-methoxy-n-[1-(2-phenylethyl)piperidin-4-yl]acetamide
|
COCC(=O)N(c1ccccc1F)C1CCN(CCc2ccccc2)CC1
| 60,575
| null | 1
|
InChI=1S/C22H27FN2O2/c1-27-17-22(26)25(21-10-6-5-9-20(21)23)19-12-15-24(16-13-19)14-11-18-7-3-2-4-8-18/h2-10,19H,11-17H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1989
|
metaclazepam
|
7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine
|
COCC1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1C
| 71,272
| null | 1
|
InChI=1S/C18H18BrClN2O/c1-22-13(11-23-2)10-21-18(14-5-3-4-6-16(14)20)15-9-12(19)7-8-17(15)22/h3-9,13H,10-11H2,1-2H3
| -1
|
R1|R19|R6|R14|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1993
|
motrazepam
|
1-(methoxymethyl)-7-nitro-5-phenyl-3h-1,4-benzodiazepin-2-one
|
COCN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21
| 65,764
| null | 1
|
InChI=1S/C17H15N3O4/c1-24-11-19-15-8-7-13(20(22)23)9-14(15)17(18-10-16(19)21)12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
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