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_1562
|
tepirindole
|
5-chloro-3-(1-propyl-3,6-dihydro-2h-pyridin-4-yl)-1h-indole
|
CCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
| 68,915
| null | 1
|
InChI=1S/C16H19ClN2/c1-2-7-19-8-5-12(6-9-19)15-11-18-16-4-3-13(17)10-14(15)16/h3-5,10-11,18H,2,6-9H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1563
|
prosulpride
|
2-methoxy-n-[(1-propylpyrrolidin-2-yl)methyl]-5-sulfamoylbenzamide
|
CCCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
| 68,880
| null | 1
|
InChI=1S/C16H25N3O4S/c1-3-8-19-9-4-5-12(19)11-18-16(20)14-10-13(24(17,21)22)6-7-15(14)23-2/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,18,20)(H2,17,21,22)
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1565
|
rp 60180
|
n-propyl-10-[(2s)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide
|
CCCNC(=O)c1ccc2c(c1)N([C@@H](C)CN1CCCC1)c1ccccc1S2
| 14,536,538
| null | 1
|
InChI=1S/C23H29N3OS/c1-3-12-24-23(27)18-10-11-22-20(15-18)26(17(2)16-25-13-6-7-14-25)19-8-4-5-9-21(19)28-22/h4-5,8-11,15,17H,3,6-7,12-14,16H2,1-2H3,(H,24,27)/t17-/m0/s1
| -1
|
R1|R13|R28|R9|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1566
|
apadoline
|
n-propyl-10-[(2r)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide
|
CCCNC(=O)c1ccc2c(c1)N([C@H](C)CN1CCCC1)c1ccccc1S2
| 179,334
| null | 1
|
InChI=1S/C23H29N3OS/c1-3-12-24-23(27)18-10-11-22-20(15-18)26(17(2)16-25-13-6-7-14-25)19-8-4-5-9-21(19)28-22/h4-5,8-11,15,17H,3,6-7,12-14,16H2,1-2H3,(H,24,27)/t17-/m1/s1
| -1
|
R1|R6|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1567
|
propafenone
|
1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one
|
CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
| 4,932
| null | 0
|
InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3
| -1
|
R1|R19|R6|R15|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1569
|
propoxate
|
propyl 3-(1-phenylethyl)imidazole-4-carboxylate
|
CCCOC(=O)c1cncn1C(C)c1ccccc1
| 65,591
| null | 1
|
InChI=1S/C15H18N2O2/c1-3-9-19-15(18)14-10-16-11-17(14)12(2)13-7-5-4-6-8-13/h4-8,10-12H,3,9H2,1-2H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1570
|
tioperidone
|
3-[4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl]-1h-quinazoline-2,4-dione
|
CCCSc1ccccc1N1CCN(CCCCn2c(=O)[nH]c3ccccc3c2=O)CC1
| 40,460
| null | 1
|
InChI=1S/C25H32N4O2S/c1-2-19-32-23-12-6-5-11-22(23)28-17-15-27(16-18-28)13-7-8-14-29-24(30)20-9-3-4-10-21(20)26-25(29)31/h3-6,9-12H,2,7-8,13-19H2,1H3,(H,26,31)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1576
|
picenadol
|
3-[(3r,4s)-1,3-dimethyl-4-propylpiperidin-4-yl]phenol
|
CCC[C@]1(c2cccc(O)c2)CCN(C)C[C@@H]1C
| 53,077
| null | 1
|
InChI=1S/C16H25NO/c1-4-8-16(9-10-17(3)12-13(16)2)14-6-5-7-15(18)11-14/h5-7,11,13,18H,4,8-10,12H2,1-3H3/t13-,16-/m0/s1
| -1
|
R1|R6|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1577
|
chloroethane
|
chloroethane
|
CCCl
| 6,337
| null | 1
|
InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1580
|
tricetamide
|
n-[2-(diethylamino)-2-oxoethyl]-3,4,5-trimethoxybenzamide
|
CCN(CC)C(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1
| 67,763
| null | 1
|
InChI=1S/C16H24N2O5/c1-6-18(7-2)14(19)10-17-16(20)11-8-12(21-3)15(23-5)13(9-11)22-4/h8-9H,6-7,10H2,1-5H3,(H,17,20)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1587
|
nikethamide
|
n,n-diethylpyridine-3-carboxamide
|
CCN(CC)C(=O)c1cccnc1
| 5,497
| null | 1
|
InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1589
|
isothamine(profenamine)
|
n,n-diethyl-1-phenothiazin-10-ylpropan-2-amine
|
CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21
| 3,290
| null | 1
|
InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3
| -1
|
R1|R19|R6|R14|R23|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1590
|
elanzepine
|
(2z)-2-(3-chloro-10h-acridin-9-ylidene)-n,n-diethylethanamine
|
CCN(CC)C/C=C1/c2ccccc2Nc2cc(Cl)ccc21
| 6,445,017
| null | 1
|
InChI=1S/C19H21ClN2/c1-3-22(4-2)12-11-15-16-7-5-6-8-18(16)21-19-13-14(20)9-10-17(15)19/h5-11,13,21H,3-4,12H2,1-2H3/b15-11-
| -1
|
R1|R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1593
|
propacetamol
|
(4-acetamidophenyl) 2-(diethylamino)acetate
|
CCN(CC)CC(=O)Oc1ccc(NC(C)=O)cc1
| 68,865
| null | 1
|
InChI=1S/C14H20N2O3/c1-4-16(5-2)10-14(18)19-13-8-6-12(7-9-13)15-11(3)17/h6-9H,4-5,10H2,1-3H3,(H,15,17)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1594
|
fluacizine
|
3-(diethylamino)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one
|
CCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
| 161,562
| null | 1
|
InChI=1S/C20H21F3N2OS/c1-3-24(4-2)12-11-19(26)25-15-7-5-6-8-17(15)27-18-10-9-14(13-16(18)25)20(21,22)23/h5-10,13H,3-4,11-12H2,1-2H3
| -1
|
R1|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1595
|
methylprednisolone
|
7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3h-1,4-benzodiazepin-2-one
|
CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
| 3,393
| null | 1
|
InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3
| -1
|
R1|R7|R13|R19|R6|R14|R15|R23|R24|R26|R27|R27|R27|R27|R29|R30|R30|R36|
|
training
| null | 1
| 2,208
|
B3DB_classification_1596
|
diethazine
|
n,n-diethyl-2-phenothiazin-10-ylethanamine
|
CCN(CC)CCN1c2ccccc2Sc2ccccc21
| 65,535
| null | 1
|
InChI=1S/C18H22N2S/c1-3-19(4-2)13-14-20-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)20/h5-12H,3-4,13-14H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1597
|
clofexamide
|
2-(4-chlorophenoxy)-n-[2-(diethylamino)ethyl]acetamide
|
CCN(CC)CCNC(=O)COc1ccc(Cl)cc1
| 28,554
| null | 1
|
InChI=1S/C14H21ClN2O2/c1-3-17(4-2)10-9-16-14(18)11-19-13-7-5-12(15)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H,16,18)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1598
|
akos026749852
|
n-[2-(diethylamino)ethyl]-2-(4-methoxyphenoxy)acetamide;hydron;chloride
|
CCN(CC)CCNC(=O)COc1ccc(OC)cc1
| 4,045
| null | 1
|
InChI=1S/C15H24N2O3/c1-4-17(5-2)11-10-16-15(18)12-20-14-8-6-13(19-3)7-9-14/h6-9H,4-5,10-12H2,1-3H3,(H,16,18)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1599
|
bromopride
|
4-amino-5-bromo-n-[2-(diethylamino)ethyl]-2-methoxybenzamide
|
CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC
| 2,446
| null | 1
|
InChI=1S/C14H22BrN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1600
|
diclometide
|
3,5-dichloro-n-[2-(diethylamino)ethyl]-2-methoxybenzamide
|
CCN(CC)CCNC(=O)c1cc(Cl)cc(Cl)c1OC
| 208,832
| null | 1
|
InChI=1S/C14H20Cl2N2O2/c1-4-18(5-2)7-6-17-14(19)11-8-10(15)9-12(16)13(11)20-3/h8-9H,4-7H2,1-3H3,(H,17,19)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1601
|
tiapride
|
n-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide
|
CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC
| 5,467
| null | 1
|
InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|R50|
|
training
| null | 1
| 2,208
|
B3DB_classification_1602
|
benactyzine
|
2-(diethylamino)ethyl 2-hydroxy-2,2-diphenylacetate;hydron;chloride
|
CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1
| 9,330
| null | 1
|
InChI=1S/C20H25NO3/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,3-4,15-16H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1603
|
clofenciclan
|
2-[1-(4-chlorophenyl)cyclohexyl]oxy-n,n-diethylethanamine
|
CCN(CC)CCOC1(c2ccc(Cl)cc2)CCCCC1
| 25,904
| null | 1
|
InChI=1S/C18H28ClNO/c1-3-20(4-2)14-15-21-18(12-6-5-7-13-18)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1604
|
etamiphyllin
|
7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione
|
CCN(CC)CCn1cnc2c1c(=O)n(C)c(=O)n2C
| 28,329
| null | 1
|
InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1609
|
doxapram
|
1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one
|
CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O
| 3,156
| null | 1
|
InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3
| -1
|
R1|R13|R19|R6|R14|R23|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1611
|
etacepride
|
5-acetyl-n-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide
|
CCN1CCCC1CNC(=O)c1cc(C(C)=O)ccc1OC
| 3,085,389
| null | 1
|
InChI=1S/C17H24N2O3/c1-4-19-9-5-6-14(19)11-18-17(21)15-10-13(12(2)20)7-8-16(15)22-3/h7-8,10,14H,4-6,9,11H2,1-3H3,(H,18,21)
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1612
|
amisulpride
|
4-amino-n-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
|
CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
| 2,159
| null | 1
|
InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
| -1
|
R1|R19|R6|R14|R23|R27|R27|R30|R34|R37|
|
training
| null | 1
| 2,208
|
B3DB_classification_1613
|
sultopride
|
n-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
|
CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC
| 5,357
| null | 1
|
InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20)
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1614
|
remoxipride
|
3-bromo-n-[[(2s)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide
|
CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC
| 54,477
| null | 1
|
InChI=1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/t11-/m0/s1
| -1
|
R1|R13|R6|R24|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1618
|
etasuline
|
6-chloro-n-ethyl-4-phenyl-1,4-dihydro-3,1-benzothiazin-2-imine
|
CCN=C1Nc2ccc(Cl)cc2C(c2ccccc2)S1
| 135,407,187
| null | 1
|
InChI=1S/C16H15ClN2S/c1-2-18-16-19-14-9-8-12(17)10-13(14)15(20-16)11-6-4-3-5-7-11/h3-10,15H,2H2,1H3,(H,18,19)
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1619
|
cinromide
|
(e)-3-(3-bromophenyl)-n-ethylprop-2-enamide
|
CCNC(=O)/C=C/c1cccc(Br)c1
| 688,145
| null | 1
|
InChI=1S/C11H12BrNO/c1-2-13-11(14)7-6-9-4-3-5-10(12)8-9/h3-8H,2H2,1H3,(H,13,14)/b7-6+
| -1
|
R1|R13|R6|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1620
|
amperozide
|
4-[4,4-bis(4-fluorophenyl)butyl]-n-ethylpiperazine-1-carboxamide
|
CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
| 73,333
| null | 1
|
InChI=1S/C23H29F2N3O/c1-2-26-23(29)28-16-14-27(15-17-28)13-3-4-22(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h5-12,22H,2-4,13-17H2,1H3,(H,26,29)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1623
|
etifoxine
|
6-chloro-n-ethyl-4-methyl-4-phenyl-1h-3,1-benzoxazin-2-imine
|
CCNC1=Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1
| 135,413,553
| null | 1
|
InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20)
| -1
|
R1|R13|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1624
|
etilefrine
|
3-[2-(ethylamino)-1-hydroxyethyl]phenol
|
CCNCC(O)c1cccc(O)c1
| 3,306
| null | 0
|
InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3
| -1
|
R1|R19|R6|R14|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1628
|
ethyl biscoumacetate
|
ethyl 2,2-bis(4-hydroxy-2-oxochromen-3-yl)acetate
|
CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
| 54,685,524
| null | 0
|
InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,23-24H,2H2,1H3
| -1
|
R1|R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1629
|
hydroxypethidine
|
ethyl 4-(3-hydroxyphenyl)-1-methylpiperidine-4-carboxylate
|
CCOC(=O)C1(c2cccc(O)c2)CCN(C)CC1
| 61,120
| null | 1
|
InChI=1S/C15H21NO3/c1-3-19-14(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|R7|R13|R19|R6|R24|R27|R27|R27|R29|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1630
|
tilidine
|
ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate;hydron;chloride
|
CCOC(=O)C1(c2ccccc2)CCC=CC1N(C)C
| 32,329
| null | 1
|
InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3
| -1
|
R1|R19|R14|R23|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1631
|
piminodine
|
ethyl 1-(3-anilinopropyl)-4-phenylpiperidine-4-carboxylate
|
CCOC(=O)C1(c2ccccc2)CCN(CCCNc2ccccc2)CC1
| 21,950
| null | 1
|
InChI=1S/C23H30N2O2/c1-2-27-22(26)23(20-10-5-3-6-11-20)14-18-25(19-15-23)17-9-16-24-21-12-7-4-8-13-21/h3-8,10-13,24H,2,9,14-19H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1632
|
anileridine
|
ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate
|
CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1
| 8,944
| null | 1
|
InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1634
|
ethyl-loflazepate
|
ethyl 7-chloro-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-3-carboxylate
|
CCOC(=O)C1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O
| 3,299
| null | 1
|
InChI=1S/C18H14ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1637
|
encyprate
|
ethyl n-benzyl-n-cyclopropylcarbamate
|
CCOC(=O)N(Cc1ccccc1)C1CC1
| 17,298
| null | 1
|
InChI=1S/C13H17NO2/c1-2-16-13(15)14(12-8-9-12)10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1638
|
arfendazam
|
ethyl 7-chloro-4-oxo-5-phenyl-2,3-dihydro-1,5-benzodiazepine-1-carboxylate
|
CCOC(=O)N1CCC(=O)N(c2ccccc2)c2cc(Cl)ccc21
| 65,803
| null | 1
|
InChI=1S/C18H17ClN2O3/c1-2-24-18(23)20-11-10-17(22)21(14-6-4-3-5-7-14)16-12-13(19)8-9-15(16)20/h3-9,12H,2,10-11H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1641
|
carbenzide
|
ethyl n-(1-phenylethylamino)carbamate
|
CCOC(=O)NNC(C)c1ccccc1
| 18,608
| null | 1
|
InChI=1S/C11H16N2O2/c1-3-15-11(14)13-12-9(2)10-7-5-4-6-8-10/h4-9,12H,3H2,1-2H3,(H,13,14)
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1645
|
cetotiamine
|
ethyl [(z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-ethoxycarbonyloxypent-2-en-3-yl]sulfanylformate
|
CCOC(=O)OCC/C(SC(=O)OCC)=C(\C)N(C=O)Cc1cnc(C)nc1N
| 3,033,983
| null | 1
|
InChI=1S/C18H26N4O6S/c1-5-26-17(24)28-8-7-15(29-18(25)27-6-2)12(3)22(11-23)10-14-9-20-13(4)21-16(14)19/h9,11H,5-8,10H2,1-4H3,(H2,19,20,21)/b15-12-
| -1
|
R1|R13|R6|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1647
|
enalapril
|
(2s)-1-[(2s)-2-[[(2s)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
|
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
| 5,388,962
| null | 0
|
InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1
| -1
|
R1|R13|R9|R24|R27|R30|R50|
|
training
| null | 1
| 2,208
|
B3DB_classification_1648
|
alpertine
|
ethyl 5,6-dimethoxy-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1h-indole-2-carboxylate
|
CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1CCN1CCN(c2ccccc2)CC1
| 166,547
| null | 1
|
InChI=1S/C25H31N3O4/c1-4-32-25(29)24-19(20-16-22(30-2)23(31-3)17-21(20)26-24)10-11-27-12-14-28(15-13-27)18-8-6-5-7-9-18/h5-9,16-17,26H,4,10-15H2,1-3H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1650
|
flutomidate
|
ethyl 3-[1-(4-fluorophenyl)ethyl]imidazole-4-carboxylate
|
CCOC(=O)c1cncn1C(C)c1ccc(F)cc1
| 65,635
| null | 1
|
InChI=1S/C14H15FN2O2/c1-3-19-14(18)13-8-16-9-17(13)10(2)11-4-6-12(15)7-5-11/h4-10H,3H2,1-2H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1651
|
pimozide
|
ethyl 3-(1-phenylethyl)imidazole-4-carboxylate
|
CCOC(=O)c1cncn1C(C)c1ccccc1
| 36,339
| null | 1
|
InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3
| -1
|
R1|R19|R6|R27|R27|R30|R36|
|
training
| null | 1
| 2,208
|
B3DB_classification_1652
|
urethane
|
ethyl carbamate
|
CCOC(N)=O
| 5,641
| null | 1
|
InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1661
|
elfazepam
|
7-chloro-1-(2-ethylsulfonylethyl)-5-(2-fluorophenyl)-3h-1,4-benzodiazepin-2-one
|
CCS(=O)(=O)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
| 65,445
| null | 1
|
InChI=1S/C19H18ClFN2O3S/c1-2-27(25,26)10-9-23-17-8-7-13(20)11-15(17)19(22-12-18(23)24)14-5-3-4-6-16(14)21/h3-8,11H,2,9-10,12H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1664
|
thiethylperazine
|
2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
|
CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
| 5,440
| null | 1
|
InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3
| -1
|
R1|R13|R19|R6|R14|R15|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1666
|
alphamethadol
|
(3r,6r)-6-(dimethylamino)-4,4-diphenylheptan-3-ol
|
CC[C@@H](O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
| 62,709
| 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/t17-,20-/m1/s1
| -1
|
R1|R6|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1691
|
methantheline
|
diethyl-methyl-[2-(9h-xanthene-9-carbonyloxy)ethyl]azanium
|
CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21
| 4,097
| null | 0
|
InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1
| -1
|
R1|R13|R14|R23|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1700
|
etizolam
|
7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
|
CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl
| 3,307
| null | 1
|
InChI=1S/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1701
|
etymemazine
|
3-(2-ethylphenothiazin-10-yl)-n,n,2-trimethylpropan-1-amine
|
CCc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2
| 71,823
| null | 1
|
InChI=1S/C20H26N2S/c1-5-16-10-11-20-18(12-16)22(14-15(2)13-21(3)4)17-8-6-7-9-19(17)23-20/h6-12,15H,5,13-14H2,1-4H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1703
|
etoperidone
|
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4,5-diethyl-1,2,4-triazol-3-one
|
CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CC
| 40,589
| null | 1
|
InChI=1S/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1704
|
nefazodone
|
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one;hydron;chloride
|
CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1
| 4,449
| null | 1
|
InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3
| -1
|
R1|R13|R19|R6|R14|R15|R23|R24|R26|R27|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1705
|
tandamine
|
2-(9-ethyl-1-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-yl)-n,n-dimethylethanamine
|
CCn1c2c(c3ccccc31)CCSC2(C)CCN(C)C
| 39,187
| null | 1
|
InChI=1S/C18H26N2S/c1-5-20-16-9-7-6-8-14(16)15-10-13-21-18(2,17(15)20)11-12-19(3)4/h6-9H,5,10-13H2,1-4H3
| -1
|
R1|R13|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1708
|
ripazepam
|
1-ethyl-3-methyl-8-phenyl-4,6-dihydropyrazolo[4,3-e][1,4]diazepin-5-one
|
CCn1nc(C)c2c1C(c1ccccc1)=NCC(=O)N2
| 33,474
| null | 1
|
InChI=1S/C15H16N4O/c1-3-19-15-13(10(2)18-19)17-12(20)9-16-14(15)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,17,20)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1709
|
brifentanil
|
n-[(3r,4s)-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-3-methylpiperidin-4-yl]-n-(2-fluorophenyl)-2-methoxyacetamide
|
CCn1nnn(CCN2CC[C@H](N(C(=O)COC)c3ccccc3F)[C@H](C)C2)c1=O
| 60,672
| null | 1
|
InChI=1S/C20H29FN6O3/c1-4-25-20(29)26(23-22-25)12-11-24-10-9-17(15(2)13-24)27(19(28)14-30-3)18-8-6-5-7-16(18)21/h5-8,15,17H,4,9-14H2,1-3H3/t15-,17+/m1/s1
| -1
|
R1|R6|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1710
|
dulozafone
|
2-[bis(2-hydroxyethyl)amino]-n-[4-chloro-2-(2-chlorobenzoyl)phenyl]-n-methylacetamide
|
CN(C(=O)CN(CCO)CCO)c1ccc(Cl)cc1C(=O)c1ccccc1Cl
| 71,142
| null | 1
|
InChI=1S/C20H22Cl2N2O4/c1-23(19(27)13-24(8-10-25)9-11-26)18-7-6-14(21)12-16(18)20(28)15-4-2-3-5-17(15)22/h2-7,12,25-26H,8-11,13H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1711
|
lorzafone
|
2-amino-n-[2-[4-chloro-2-(2-chlorobenzoyl)-n-methylanilino]-2-oxoethyl]acetamide;hydrate
|
CN(C(=O)CNC(=O)CN)c1ccc(Cl)cc1C(=O)c1ccccc1Cl
| 54,760
| null | 1
|
InChI=1S/C18H17Cl2N3O3/c1-23(17(25)10-22-16(24)9-21)15-7-6-11(19)8-13(15)18(26)12-4-2-3-5-14(12)20/h2-8H,9-10,21H2,1H3,(H,22,24)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1712
|
avizafone
|
(2s)-2,6-diamino-n-[2-(2-benzoyl-4-chloro-n-methylanilino)-2-oxoethyl]hexanamide
|
CN(C(=O)CNC(=O)[C@@H](N)CCCCN)c1ccc(Cl)cc1C(=O)c1ccccc1
| 71,968
| null | 1
|
InChI=1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)/t18-/m0/s1
| -1
|
R1|R13|R6|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1713
|
ciprazafone
|
n-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(cyclopropylamino)-n-methylacetamide
|
CN(C(=O)CNC1CC1)c1ccc(Cl)cc1C(=O)c1ccccc1Cl
| 193,989
| null | 1
|
InChI=1S/C19H18Cl2N2O2/c1-23(18(24)11-22-13-7-8-13)17-9-6-12(20)10-15(17)19(25)14-4-2-3-5-16(14)21/h2-6,9-10,13,22H,7-8,11H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1718
|
amiperone
|
4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-n,n-dimethylpiperidine-4-carboxamide
|
CN(C)C(=O)C1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
| 71,101
| null | 1
|
InChI=1S/C24H28ClFN2O2/c1-27(2)23(30)24(19-7-9-20(25)10-8-19)13-16-28(17-14-24)15-3-4-22(29)18-5-11-21(26)12-6-18/h5-12H,3-4,13-17H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1720
|
oxitriptyline
|
n,n-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)acetamide
|
CN(C)C(=O)COC1c2ccccc2CCc2ccccc21
| 34,624
| null | 1
|
InChI=1S/C19H21NO2/c1-20(2)18(21)13-22-19-16-9-5-3-7-14(16)11-12-15-8-4-6-10-17(15)19/h3-10,19H,11-13H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1721
|
camazepam
|
(7-chloro-1-methyl-2-oxo-5-phenyl-3h-1,4-benzodiazepin-3-yl) n,n-dimethylcarbamate
|
CN(C)C(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
| 37,367
| null | 1
|
InChI=1S/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1722
|
rilmazafone
|
5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-n,n-dimethyl-1,2,4-triazole-3-carboxamide
|
CN(C)C(=O)c1nc(CNC(=O)CN)n(-c2ccc(Cl)cc2C(=O)c2ccccc2Cl)n1
| 5,069
| null | 1
|
InChI=1S/C21H20Cl2N6O3/c1-28(2)21(32)20-26-17(11-25-18(30)10-24)29(27-20)16-8-7-12(22)9-14(16)19(31)13-5-3-4-6-15(13)23/h3-9H,10-11,24H2,1-2H3,(H,25,30)
| -1
|
R1|R13|R19|R6|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1724
|
zimeldine
|
(z)-3-(4-bromophenyl)-n,n-dimethyl-3-pyridin-3-ylprop-2-en-1-amine
|
CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1
| 5,365,247
| null | 1
|
InChI=1S/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3/b16-9-
| -1
|
R1|R1|R7|R13|R6|R24|R27|R27|R27|R29|R30|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1730
|
intriptyline
|
n,n-dimethyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)but-2-yn-1-amine
|
CN(C)CC#CC=C1c2ccccc2C=Cc2ccccc21
| 71,397
| null | 1
|
InChI=1S/C21H19N/c1-22(2)16-8-7-13-21-19-11-5-3-9-17(19)14-15-18-10-4-6-12-20(18)21/h3-6,9-15H,16H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1731
|
cotriptyline
|
1-(dimethylamino)-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-2-one
|
CN(C)CC(=O)C=C1c2ccccc2CCc2ccccc21
| 71,935
| null | 1
|
InChI=1S/C20H21NO/c1-21(2)14-17(22)13-20-18-9-5-3-7-15(18)11-12-16-8-4-6-10-19(16)20/h3-10,13H,11-12,14H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1732
|
dacemazine
|
2-(dimethylamino)-1-phenothiazin-10-ylethanone
|
CN(C)CC(=O)N1c2ccccc2Sc2ccccc21
| 68,846
| null | 1
|
InChI=1S/C16H16N2OS/c1-17(2)11-16(19)18-12-7-3-5-9-14(12)20-15-10-6-4-8-13(15)18/h3-10H,11H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1733
|
aminopromazine
|
1-n,1-n,2-n,2-n-tetramethyl-3-phenothiazin-10-ylpropane-1,2-diamine
|
CN(C)CC(CN1c2ccccc2Sc2ccccc21)N(C)C
| 19,392
| null | 1
|
InChI=1S/C19H25N3S/c1-20(2)13-15(21(3)4)14-22-16-9-5-7-11-18(16)23-19-12-8-6-10-17(19)22/h5-12,15H,13-14H2,1-4H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1734
|
clemeprol
|
1-(4-chlorophenyl)-3-(dimethylamino)-1-phenylpropan-2-ol
|
CN(C)CC(O)C(c1ccccc1)c1ccc(Cl)cc1
| 71,985
| null | 1
|
InChI=1S/C17H20ClNO/c1-19(2)12-16(20)17(13-6-4-3-5-7-13)14-8-10-15(18)11-9-14/h3-11,16-17,20H,12H2,1-2H3
| -1
|
R1|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1736
|
sinequan
|
(3z)-3-(6h-benzo[c][1]benzoxepin-11-ylidene)-n,n-dimethylpropan-1-amine;hydron;chloride
|
CN(C)CC/C=C1/c2ccccc2COc2ccccc21
| 667,468
| null | 1
|
InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
| -1
|
R1|R13|R6|R6|R14|R23|R27|R27|R30|R37|
|
training
| null | 1
| 2,208
|
B3DB_classification_1737
|
dothiepin
|
(3z)-3-(6h-benzo[c][1]benzothiepin-11-ylidene)-n,n-dimethylpropan-1-amine;hydron;chloride
|
CN(C)CC/C=C1/c2ccccc2CSc2ccccc21
| 5,282,426
| null | 1
|
InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
| -1
|
R1|R13|R6|R23|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1738
|
chlorprothixene
|
(3z)-3-(2-chlorothioxanthen-9-ylidene)-n,n-dimethylpropan-1-amine
|
CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21
| 667,467
| null | 1
|
InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7-
| -1
|
R1|R7|R13|R6|R14|R27|R27|R29|R30|R30|R50|
|
training
| null | 1
| 2,208
|
B3DB_classification_1739
|
damotepine
|
1-benzo[b][1]benzothiepin-5-yl-n,n-dimethylmethanamine
|
CN(C)CC1=Cc2ccccc2Sc2ccccc21
| 71,644
| null | 1
|
InChI=1S/C17H17NS/c1-18(2)12-14-11-13-7-3-5-9-16(13)19-17-10-6-4-8-15(14)17/h3-11H,12H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1741
|
gamfexine
|
3-cyclohexyl-n,n-dimethyl-3-phenylpropan-1-amine
|
CN(C)CCC(c1ccccc1)C1CCCCC1
| 31,041
| null | 1
|
InChI=1S/C17H27N/c1-18(2)14-13-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9-10,16-17H,4,7-8,11-14H2,1-2H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1742
|
57932-12-4
|
n,n-dimethyl-2-(1-methyl-4,5-dihydro-3h-indeno[1,2-c]pyran-1-yl)ethanamine
|
CN(C)CCC1(C)OCCC2=C1c1ccccc1C2
| 216,376
| null | 1
|
InChI=1S/C17H23NO/c1-17(9-10-18(2)3)16-14(8-11-19-17)12-13-6-4-5-7-15(13)16/h4-7H,8-12H2,1-3H3
| -1
|
R1|R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1744
|
melitracen
|
3-(10,10-dimethylanthracen-9-ylidene)-n,n-dimethylpropan-1-amine
|
CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21
| 25,382
| null | 1
|
InChI=1S/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1745
|
prothixene
|
n,n-dimethyl-3-thioxanthen-9-ylidenepropan-1-amine
|
CN(C)CCC=C1c2ccccc2Sc2ccccc21
| 71,115
| null | 1
|
InChI=1S/C18H19NS/c1-19(2)13-7-10-14-15-8-3-5-11-17(15)20-18-12-6-4-9-16(14)18/h3-6,8-12H,7,13H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1746
|
clomacran
|
3-(2-chloro-9,10-dihydroacridin-9-yl)-n,n-dimethylpropan-1-amine
|
CN(C)CCCC1c2ccccc2Nc2ccc(Cl)cc21
| 21,382
| null | 1
|
InChI=1S/C18H21ClN2/c1-21(2)11-5-7-14-15-6-3-4-8-17(15)20-18-10-9-13(19)12-16(14)18/h3-4,6,8-10,12,14,20H,5,7,11H2,1-2H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1747
|
dimetacrine
|
3-(9,9-dimethylacridin-10-yl)-n,n-dimethylpropan-1-amine
|
CN(C)CCCN1c2ccccc2C(C)(C)c2ccccc21
| 94,280
| null | 1
|
InChI=1S/C20H26N2/c1-20(2)16-10-5-7-12-18(16)22(15-9-14-21(3)4)19-13-8-6-11-17(19)20/h5-8,10-13H,9,14-15H2,1-4H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1748
|
tampramine
|
n,n-dimethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine
|
CN(C)CCCN1c2ccccc2C(c2ccccc2)=Nc2cccnc21
| 54,961
| null | 1
|
InChI=1S/C23H24N4/c1-26(2)16-9-17-27-21-14-7-6-12-19(21)22(18-10-4-3-5-11-18)25-20-13-8-15-24-23(20)27/h3-8,10-15H,9,16-17H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1749
|
depramine
|
3-benzo[b][1]benzazepin-11-yl-n,n-dimethylpropan-1-amine
|
CN(C)CCCN1c2ccccc2C=Cc2ccccc21
| 67,534
| null | 1
|
InChI=1S/C19H22N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-13H,7,14-15H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1750
|
tienopramine
|
n,n-dimethyl-3-thieno[3,2-b][1]benzazepin-10-ylpropan-1-amine
|
CN(C)CCCN1c2ccccc2C=Cc2sccc21
| 216,992
| null | 1
|
InChI=1S/C17H20N2S/c1-18(2)11-5-12-19-15-7-4-3-6-14(15)8-9-17-16(19)10-13-20-17/h3-4,6-10,13H,5,11-12H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1751
|
ketipramine(ketimipramine)
|
11-[3-(dimethylamino)propyl]-6h-benzo[b][1]benzazepin-5-one
|
CN(C)CCCN1c2ccccc2CC(=O)c2ccccc21
| 28,424
| null | 1
|
InChI=1S/C19H22N2O/c1-20(2)12-7-13-21-17-10-5-3-8-15(17)14-19(22)16-9-4-6-11-18(16)21/h3-6,8-11H,7,12-14H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1752
|
cianopramine
|
11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepine-2-carbonitrile
|
CN(C)CCCN1c2ccccc2CCc2ccc(C#N)cc21
| 48,126
| null | 1
|
InChI=1S/C20H23N3/c1-22(2)12-5-13-23-19-7-4-3-6-17(19)10-11-18-9-8-16(15-21)14-20(18)23/h3-4,6-9,14H,5,10-13H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1753
|
prothipendyl
|
n,n-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine
|
CN(C)CCCN1c2ccccc2Sc2cccnc21
| 14,670
| null | 1
|
InChI=1S/C16H19N3S/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)20-15-9-5-10-17-16(15)19/h3-5,7-10H,6,11-12H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1754
|
fantridone
|
5-[3-(dimethylamino)propyl]phenanthridin-6-one
|
CN(C)CCCn1c(=O)c2ccccc2c2ccccc21
| 28,692
| null | 1
|
InChI=1S/C18H20N2O/c1-19(2)12-7-13-20-17-11-6-5-9-15(17)14-8-3-4-10-16(14)18(20)21/h3-6,8-11H,7,12-13H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1755
|
clodazon
|
5-chloro-1-[3-(dimethylamino)propyl]-3-phenylbenzimidazol-2-one
|
CN(C)CCCn1c(=O)n(-c2ccccc2)c2cc(Cl)ccc21
| 20,883
| null | 1
|
InChI=1S/C18H20ClN3O/c1-20(2)11-6-12-21-16-10-9-14(19)13-17(16)22(18(21)23)15-7-4-3-5-8-15/h3-5,7-10,13H,6,11-12H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1756
|
iprindole
|
3-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-n,n-dimethylpropan-1-amine
|
CN(C)CCCn1c2c(c3ccccc31)CCCCCC2
| 21,722
| null | 1
|
InChI=1S/C19H28N2/c1-20(2)14-9-15-21-18-12-6-4-3-5-10-16(18)17-11-7-8-13-19(17)21/h7-8,11,13H,3-6,9-10,12,14-15H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1757
|
fezolamine
|
3-(3,4-diphenylpyrazol-1-yl)-n,n-dimethylpropan-1-amine
|
CN(C)CCCn1cc(-c2ccccc2)c(-c2ccccc2)n1
| 54,567
| null | 1
|
InChI=1S/C20H23N3/c1-22(2)14-9-15-23-16-19(17-10-5-3-6-11-17)20(21-23)18-12-7-4-8-13-18/h3-8,10-13,16H,9,14-15H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1758
|
binedaline
|
n,n,n'-trimethyl-n'-(3-phenylindol-1-yl)ethane-1,2-diamine
|
CN(C)CCN(C)n1cc(-c2ccccc2)c2ccccc21
| 42,510
| null | 1
|
InChI=1S/C19H23N3/c1-20(2)13-14-21(3)22-15-18(16-9-5-4-6-10-16)17-11-7-8-12-19(17)22/h4-12,15H,13-14H2,1-3H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1759
|
methapyrilene
|
n,n-dimethyl-n'-pyridin-2-yl-n'-(thiophen-2-ylmethyl)ethane-1,2-diamine
|
CN(C)CCN(Cc1cccs1)c1ccccn1
| 4,098
| null | 1
|
InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1760
|
thiazesim
|
5-[2-(dimethylamino)ethyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one
|
CN(C)CCN1C(=O)CC(c2ccccc2)Sc2ccccc21
| 22,107
| null | 1
|
InChI=1S/C19H22N2OS/c1-20(2)12-13-21-16-10-6-7-11-17(16)23-18(14-19(21)22)15-8-4-3-5-9-15/h3-11,18H,12-14H2,1-2H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1761
|
dibenzepin
|
5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one
|
CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21
| 9,419
| null | 1
|
InChI=1S/C18H21N3O/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22/h4-11H,12-13H2,1-3H3
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_1762
|
imidoline
|
1-(3-chlorophenyl)-3-[2-(dimethylamino)ethyl]imidazolidin-2-one
|
CN(C)CCN1CCN(c2cccc(Cl)c2)C1=O
| 23,728
| null | 1
|
InChI=1S/C13H18ClN3O/c1-15(2)6-7-16-8-9-17(13(16)18)12-5-3-4-11(14)10-12/h3-5,10H,6-9H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
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