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_2019
|
cinoctramide
|
(e)-1-(azocan-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
|
COc1cc(/C=C/C(=O)N2CCCCCCC2)cc(OC)c1OC
| 6,443,803
| null | 1
|
InChI=1S/C19H27NO4/c1-22-16-13-15(14-17(23-2)19(16)24-3)9-10-18(21)20-11-7-5-4-6-8-12-20/h9-10,13-14H,4-8,11-12H2,1-3H3/b10-9+
| -1
|
R1|R13|R6|R24|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2020
|
cintriamide
|
(e)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
|
COc1cc(/C=C/C(N)=O)cc(OC)c1OC
| 6,154,037
| null | 1
|
InChI=1S/C12H15NO4/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H2,13,14)/b5-4+
| -1
|
R1|R13|R6|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2022
|
roletamide
|
(e)-3-(2,5-dihydropyrrol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
|
COc1cc(C(=O)/C=C/N2CC=CC2)cc(OC)c1OC
| 6,433,520
| null | 1
|
InChI=1S/C16H19NO4/c1-19-14-10-12(11-15(20-2)16(14)21-3)13(18)6-9-17-7-4-5-8-17/h4-6,9-11H,7-8H2,1-3H3/b9-6+
| -1
|
R1|R13|R6|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2023
|
trocimine
|
azocan-1-yl-(3,4,5-trimethoxyphenyl)methanone
|
COc1cc(C(=O)N2CCCCCCC2)cc(OC)c1OC
| 26,650
| null | 1
|
InChI=1S/C17H25NO4/c1-20-14-11-13(12-15(21-2)16(14)22-3)17(19)18-9-7-5-4-6-8-10-18/h11-12H,4-10H2,1-3H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2024
|
trimetozine
|
morpholin-4-yl-(3,4,5-trimethoxyphenyl)methanone
|
COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC
| 12,478
| null | 1
|
InChI=1S/C14H19NO5/c1-17-11-8-10(9-12(18-2)13(11)19-3)14(16)15-4-6-20-7-5-15/h8-9H,4-7H2,1-3H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2025
|
metofenazate
|
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate
|
COc1cc(C(=O)OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc(OC)c1OC
| 9,800
| null | 1
|
InChI=1S/C31H36ClN3O5S/c1-37-26-19-22(20-27(38-2)30(26)39-3)31(36)40-18-17-34-15-13-33(14-16-34)11-6-12-35-24-7-4-5-8-28(24)41-29-10-9-23(32)21-25(29)35/h4-5,7-10,19-21H,6,11-18H2,1-3H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2026
|
iloperidone
|
1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
|
COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
| 71,360
| null | 1
|
InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3
| -1
|
R1|R13|R19|R6|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2027
|
mescaline
|
2-(3,4,5-trimethoxyphenyl)ethanamine
|
COc1cc(CCN)cc(OC)c1OC
| 4,076
| null | 1
|
InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3
| -1
|
R1|R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2030
|
oxypertine
|
5,6-dimethoxy-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1h-indole
|
COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4)CC3)c2cc1OC
| 4,640
| null | 1
|
InChI=1S/C23H29N3O2/c1-17-19(20-15-22(27-2)23(28-3)16-21(20)24-17)9-10-25-11-13-26(14-12-25)18-7-5-4-6-8-18/h4-8,15-16,24H,9-14H2,1-3H3
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2031
|
milipertine
|
5,6-dimethoxy-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-1h-indole
|
COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4OC)CC3)c2cc1OC
| 32,345
| null | 1
|
InChI=1S/C24H31N3O3/c1-17-18(19-15-23(29-3)24(30-4)16-20(19)25-17)9-10-26-11-13-27(14-12-26)21-7-5-6-8-22(21)28-2/h5-8,15-16,25H,9-14H2,1-4H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2040
|
ensaculin
|
7-methoxy-6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-3,4-dimethylchromen-2-one
|
COc1cc2oc(=O)c(C)c(C)c2cc1OCCCN1CCN(c2ccccc2OC)CC1
| 208,923
| null | 1
|
InChI=1S/C26H32N2O5/c1-18-19(2)26(29)33-23-17-24(31-4)25(16-20(18)23)32-15-7-10-27-11-13-28(14-12-27)21-8-5-6-9-22(21)30-3/h5-6,8-9,16-17H,7,10-15H2,1-4H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2042
|
prideperone
|
5-cyano-n-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methoxybenzamide
|
COc1ccc(C#N)cc1C(=O)NCCN1CCC(C(=O)c2ccc(F)cc2)CC1
| 3,050,428
| null | 1
|
InChI=1S/C23H24FN3O3/c1-30-21-7-2-16(15-25)14-20(21)23(29)26-10-13-27-11-8-18(9-12-27)22(28)17-3-5-19(24)6-4-17/h2-7,14,18H,8-13H2,1H3,(H,26,29)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2044
|
tamolarizine
|
2-(4-benzhydrylpiperazin-1-yl)-1-(3,4-dimethoxyphenyl)ethanol
|
COc1ccc(C(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC
| 146,396
| null | 1
|
InChI=1S/C27H32N2O3/c1-31-25-14-13-23(19-26(25)32-2)24(30)20-28-15-17-29(18-16-28)27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,19,24,27,30H,15-18,20H2,1-2H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2046
|
brn 0626697
|
1-(3-chlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]piperazine
|
COc1ccc(CCN2CCN(c3cccc(Cl)c3)CC2)cc1OC
| 71,066
| null | 1
|
InChI=1S/C20H25ClN2O2/c1-24-19-7-6-16(14-20(19)25-2)8-9-22-10-12-23(13-11-22)18-5-3-4-17(21)15-18/h3-7,14-15H,8-13H2,1-2H3
| -1
|
R1|R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2049
|
hydroxindasol
|
3-(2-aminoethyl)-1-[(4-methoxyphenyl)methyl]-2-methylindol-5-ol
|
COc1ccc(Cn2c(C)c(CCN)c3cc(O)ccc32)cc1
| 216,254
| null | 1
|
InChI=1S/C19H22N2O2/c1-13-17(9-10-20)18-11-15(22)5-8-19(18)21(13)12-14-3-6-16(23-2)7-4-14/h3-8,11,22H,9-10,12,20H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2052
|
sulmepride
|
2-methoxy-n-[(1-methylpyrrolidin-2-yl)methyl]-5-sulfamoylbenzamide
|
COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CCCN1C
| 3,018,598
| null | 1
|
InChI=1S/C14H21N3O4S/c1-17-7-3-4-10(17)9-16-14(18)12-8-11(22(15,19)20)5-6-13(12)21-2/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,16,18)(H2,15,19,20)
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2053
|
flubepride
|
n-[[1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-methoxy-5-sulfamoylbenzamide
|
COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CCCN1Cc1ccc(F)cc1
| 216,225
| null | 1
|
InChI=1S/C20H24FN3O4S/c1-28-19-9-8-17(29(22,26)27)11-18(19)20(25)23-12-16-3-2-10-24(16)13-14-4-6-15(21)7-5-14/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,23,25)(H2,22,26,27)
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2054
|
ciladopa
|
2-[4-[(2s)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one
|
COc1ccc([C@H](O)CN2CCN(c3cccccc3=O)CC2)cc1OC
| 133,371
| null | 1
|
InChI=1S/C21H26N2O4/c1-26-20-9-8-16(14-21(20)27-2)19(25)15-22-10-12-23(13-11-22)17-6-4-3-5-7-18(17)24/h3-9,14,19,25H,10-13,15H2,1-2H3/t19-/m1/s1
| -1
|
R1|R13|R6|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2055
|
mindoperone
|
1-(4-fluorophenyl)-4-[4-(6-methoxy-2-methyl-1h-indol-3-yl)piperidin-1-yl]butan-1-one
|
COc1ccc2c(C3CCN(CCCC(=O)c4ccc(F)cc4)CC3)c(C)[nH]c2c1
| 172,296
| null | 1
|
InChI=1S/C25H29FN2O2/c1-17-25(22-10-9-21(30-2)16-23(22)27-17)19-11-14-28(15-12-19)13-3-4-24(29)18-5-7-20(26)8-6-18/h5-10,16,19,27H,3-4,11-15H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2056
|
dimeprozan
|
(3e)-3-(2-methoxyxanthen-9-ylidene)-n,n-dimethylpropan-1-amine
|
COc1ccc2c(c1)/C(=C/CCN(C)C)c1ccccc1O2
| 6,445,008
| null | 1
|
InChI=1S/C19H21NO2/c1-20(2)12-6-8-15-16-7-4-5-9-18(16)22-19-11-10-14(21-3)13-17(15)19/h4-5,7-11,13H,6,12H2,1-3H3/b15-8+
| -1
|
R1|R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2057
|
metoxepin
|
1-(3-methoxybenzo[b][1]benzoxepin-5-yl)-4-methylpiperazine
|
COc1ccc2c(c1)C(N1CCN(C)CC1)=Cc1ccccc1O2
| 32,226
| null | 1
|
InChI=1S/C20H22N2O2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,13-14H,9-12H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2058
|
meprotixol
|
9-[3-(dimethylamino)propyl]-2-methoxythioxanthen-9-ol
|
COc1ccc2c(c1)C(O)(CCCN(C)C)c1ccccc1S2
| 71,195
| null | 1
|
InChI=1S/C19H23NO2S/c1-20(2)12-6-11-19(21)15-7-4-5-8-17(15)23-18-10-9-14(22-3)13-16(18)19/h4-5,7-10,13,21H,6,11-12H2,1-3H3
| -1
|
R1|R13|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2060
|
perimetazine
|
1-[3-(2-methoxyphenothiazin-10-yl)-2-methylpropyl]piperidin-4-ol
|
COc1ccc2c(c1)N(CC(C)CN1CCC(O)CC1)c1ccccc1S2
| 62,870
| null | 1
|
InChI=1S/C22H28N2O2S/c1-16(14-23-11-9-17(25)10-12-23)15-24-19-5-3-4-6-21(19)27-22-8-7-18(26-2)13-20(22)24/h3-8,13,16-17,25H,9-12,14-15H2,1-2H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2061
|
oxyridazine
|
2-methoxy-10-[2-(1-methylpiperidin-2-yl)ethyl]phenothiazine
|
COc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
| 65,612
| null | 1
|
InChI=1S/C21H26N2OS/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2062
|
methopromazine
|
3-(2-methoxyphenothiazin-10-yl)-n,n-dimethylpropan-1-amine
|
COc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
| 18,847
| null | 1
|
InChI=1S/C18H22N2OS/c1-19(2)11-6-12-20-15-7-4-5-8-17(15)22-18-10-9-14(21-3)13-16(18)20/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_2063
|
methotrimeprazine
|
(2r)-3-(2-methoxyphenothiazin-10-yl)-n,n,2-trimethylpropan-1-amine
|
COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2
| 72,287
| null | 1
|
InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1
| -1
|
R1|R1|R27|R27|R27|R30|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2070
|
tropapride
|
n-[(1s,5r)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-2,3-dimethoxybenzamide
|
COc1cccc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC
| 71,148
| null | 1
|
InChI=1S/C23H28N2O3/c1-27-21-10-6-9-20(22(21)28-2)23(26)24-17-13-18-11-12-19(14-17)25(18)15-16-7-4-3-5-8-16/h3-10,17-19H,11-15H2,1-2H3,(H,24,26)/t17?,18-,19+
| -1
|
R1|R6|R24|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2079
|
enciprazine
|
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol
|
COc1ccccc1N1CCN(CC(O)COc2cc(OC)c(OC)c(OC)c2)CC1
| 50,222
| null | 1
|
InChI=1S/C23H32N2O6/c1-27-20-8-6-5-7-19(20)25-11-9-24(10-12-25)15-17(26)16-31-18-13-21(28-2)23(30-4)22(14-18)29-3/h5-8,13-14,17,26H,9-12,15-16H2,1-4H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2080
|
fluanisone
|
1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
|
COc1ccccc1N1CCN(CCCC(=O)c2ccc(F)cc2)CC1
| 15,139
| null | 1
|
InChI=1S/C21H25FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11H,4,6,12-16H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2081
|
anisopirol
|
1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-ol
|
COc1ccccc1N1CCN(CCCC(O)c2ccc(F)cc2)CC1
| 13,333
| null | 1
|
InChI=1S/C21H27FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11,20,25H,4,6,12-16H2,1H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2082
|
zoloperone
|
4-(4-fluorophenyl)-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3h-1,3-oxazol-2-one
|
COc1ccccc1N1CCN(CCc2oc(=O)[nH]c2-c2ccc(F)cc2)CC1
| 68,696
| null | 1
|
InChI=1S/C22H24FN3O3/c1-28-19-5-3-2-4-18(19)26-14-12-25(13-15-26)11-10-20-21(24-22(27)29-20)16-6-8-17(23)9-7-16/h2-9H,10-15H2,1H3,(H,24,27)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2083
|
methocarbamol
|
[2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate
|
COc1ccccc1OCC(O)COC(N)=O
| 4,107
| null | 1
|
InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)
| -1
|
R1|R14|R15|R23|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2086
|
fosazepam
|
7-chloro-1-(dimethylphosphorylmethyl)-5-phenyl-3h-1,4-benzodiazepin-2-one
|
CP(C)(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
| 37,114
| null | 1
|
InChI=1S/C18H18ClN2O2P/c1-24(2,23)12-21-16-9-8-14(19)10-15(16)18(20-11-17(21)22)13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2087
|
florfenicol
|
2,2-dichloro-n-[(1r,2s)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
|
CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1
| 114,811
| null | 1
|
InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1
| -1
|
R1|R6|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2088
|
thiamphenicol
|
2,2-dichloro-n-[(1r,2r)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
|
CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1
| 27,200
| null | 1
|
InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1
| -1
|
R1|R6|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2089
|
metopimazine
|
1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxamide
|
CS(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(C(N)=O)CC1)c1ccccc1S2
| 26,388
| null | 1
|
InChI=1S/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2092
|
69217-67-0
|
(4-acetamidophenyl) (2s)-2-acetamido-4-methylsulfanylbutanoate
|
CSCC[C@H](NC(C)=O)C(=O)Oc1ccc(NC(C)=O)cc1
| 3,034,043
| null | 1
|
InChI=1S/C15H20N2O4S/c1-10(18)16-12-4-6-13(7-5-12)21-15(20)14(8-9-22-3)17-11(2)19/h4-7,14H,8-9H2,1-3H3,(H,16,18)(H,17,19)/t14-/m0/s1
| -1
|
R1|R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2095
|
metitepine(methiothepin)
|
1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
|
CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
| 4,106
| null | 1
|
InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2096
|
methiomeprazine(levometiomeprazine)
|
n,n,2-trimethyl-3-(2-methylsulfanylphenothiazin-10-yl)propan-1-amine
|
CSc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2
| 26,430
| null | 1
|
InChI=1S/C19H24N2S2/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3
| -1
|
R1|R19|R6|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2106
|
oxazolam
|
(2r,11bs)-10-chloro-2-methyl-11b-phenyl-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one
|
C[C@@H]1CN2CC(=O)Nc3ccc(Cl)cc3[C@]2(c2ccccc2)O1
| 62,779
| null | 1
|
InChI=1S/C18H17ClN2O2/c1-12-10-21-11-17(22)20-16-8-7-14(19)9-15(16)18(21,23-12)13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,20,22)/t12-,18+/m1/s1
| -1
|
R1|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2116
|
meclonazepam
|
(3s)-5-(2-chlorophenyl)-3-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
|
C[C@@H]1N=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2NC1=O
| 3,033,985
| null | 1
|
InChI=1S/C16H12ClN3O3/c1-9-16(21)19-14-7-6-10(20(22)23)8-12(14)15(18-9)11-4-2-3-5-13(11)17/h2-9H,1H3,(H,19,21)/t9-/m0/s1
| -1
|
R1|R13|R6|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2118
|
carbidopa
|
(2s)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
|
C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O
| 34,359
| null | 0
|
InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1
| -1
|
R1|R7|R6|R9|R24|R27|R27|R29|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2120
|
cathinone
|
(2s)-2-amino-1-phenylpropan-1-one
|
C[C@H](N)C(=O)c1ccccc1
| 62,258
| null | 1
|
InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1
| -1
|
R1|R13|R6|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2121
|
dextroamphetamine, dexedrine
|
(2s)-1-phenylpropan-2-amine
|
C[C@H](N)Cc1ccccc1
| 5,826
| null | 1
|
InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1
| -1
|
R1|R13|R6|R9|R9|R26|R27|R27|R27|R27|R30|R30|R37|
|
training
| null | 1
| 2,208
|
B3DB_classification_2122
|
metaraminol
|
3-[(1r,2s)-2-amino-1-hydroxypropyl]phenol
|
C[C@H](N)[C@H](O)c1cccc(O)c1
| 5,906
| null | 0
|
InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1
| -1
|
R1|R9|R24|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2133
|
phendimetrazine
|
(2s,3s)-3,4-dimethyl-2-phenylmorpholine
|
C[C@H]1[C@H](c2ccccc2)OCCN1C
| 30,487
| null | 1
|
InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12+/m0/s1
| -1
|
R1|R13|R6|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2134
|
fluotracen
|
n,n-dimethyl-3-[(9r,10s)-10-methyl-2-(trifluoromethyl)-9,10-dihydroanthracen-9-yl]propan-1-amine
|
C[C@H]1c2ccccc2[C@@H](CCCN(C)C)c2cc(C(F)(F)F)ccc21
| 3,034,390
| null | 1
|
InChI=1S/C21H24F3N/c1-14-16-7-4-5-8-18(16)19(9-6-12-25(2)3)20-13-15(21(22,23)24)10-11-17(14)20/h4-5,7-8,10-11,13-14,19H,6,9,12H2,1-3H3/t14-,19+/m0/s1
| -1
|
R1|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2153
|
schembl2734225
|
(3z)-3-(7-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-n,n-dimethylpropan-1-amine oxide
|
C[N+](C)([O-])CC/C=C1/c2ccccc2C=Cc2c(Cl)cccc21
| 6,436,093
| null | 1
|
InChI=1S/C20H20ClNO/c1-22(2,23)14-6-10-17-16-8-4-3-7-15(16)12-13-19-18(17)9-5-11-20(19)21/h3-5,7-13H,6,14H2,1-2H3/b17-10-
| -1
|
R1|R13|R6|R24|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2154
|
amitriptylinoxide
|
n,n-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine oxide
|
C[N+](C)([O-])CCC=C1c2ccccc2CCc2ccccc21
| 20,313
| null | 1
|
InChI=1S/C20H23NO/c1-21(2,22)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|R37|
|
training
| null | 1
| 2,208
|
B3DB_classification_2155
|
imipraminoxide
|
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-n,n-dimethylpropan-1-amine oxide
|
C[N+](C)([O-])CCCN1c2ccccc2CCc2ccccc21
| 65,589
| null | 1
|
InChI=1S/C19H24N2O/c1-21(2,22)15-7-14-20-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-11H,7,12-15H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2156
|
glycopyrrolate
|
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;bromide
|
C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
| 3,494
| null | 0
|
InChI=1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1
| -1
|
R1|R13|R14|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2157
|
mepenzolatebromide
|
(1,1-dimethylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate;bromide
|
C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
| 4,057
| null | 0
|
InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1
| -1
|
R1|R13|R14|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2158
|
atropine oxide
|
(8-methyl-8-oxido-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
|
C[N+]1([O-])C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
| 20,710
| null | 1
|
InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
| -1
|
R1|R19|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2159
|
clidinium
|
(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate;bromide
|
C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
| 2,784
| null | 0
|
InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1
| -1
|
R1|R13|R28|R14|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2162
|
razobazam
|
3,8-dimethyl-4-phenyl-2h-pyrazolo[3,4-b][1,4]diazepine-5,7-dione
|
Cc1[nH]nc2c1N(c1ccccc1)C(=O)CC(=O)N2C
| 71,228
| null | 1
|
InChI=1S/C14H14N4O2/c1-9-13-14(16-15-9)17(2)11(19)8-12(20)18(13)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,15,16)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2168
|
premazepam
|
6,7-dimethyl-5-phenyl-1,3-dihydropyrrolo[3,4-e][1,4]diazepin-2-one
|
Cc1c2c(cn1C)NC(=O)CN=C2c1ccccc1
| 72,104
| null | 1
|
InChI=1S/C15H15N3O/c1-10-14-12(9-18(10)2)17-13(19)8-16-15(14)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,17,19)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2170
|
moxiraprine
|
4-[5-methyl-6-(2-morpholin-4-ylethylamino)pyridazin-3-yl]phenol
|
Cc1cc(-c2ccc(O)cc2)nnc1NCCN1CCOCC1
| 71,258
| null | 1
|
InChI=1S/C17H22N4O2/c1-13-12-16(14-2-4-15(22)5-3-14)19-20-17(13)18-6-7-21-8-10-23-11-9-21/h2-5,12,22H,6-11H2,1H3,(H,18,20)
| -1
|
R1|R13|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2174
|
isocarboxazid
|
n'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide
|
Cc1cc(C(=O)NNCc2ccccc2)no1
| 3,759
| null | 1
|
InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2178
|
mepiprazole
|
1-(3-chlorophenyl)-4-[2-(5-methyl-1h-pyrazol-3-yl)ethyl]piperazine
|
Cc1cc(CCN2CCN(c3cccc(Cl)c3)CC2)n[nH]1
| 71,897
| null | 1
|
InChI=1S/C16H21ClN4/c1-13-11-15(19-18-13)5-6-20-7-9-21(10-8-20)16-4-2-3-14(17)12-16/h2-4,11-12H,5-10H2,1H3,(H,18,19)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2180
|
brl52580
|
4-hydroxy-2-methyl-n-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxamide
|
Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1
| 54,677,972
| null | 0
|
InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19)
| -1
|
R1|R13|R19|R28|R9|R14|R24|R27|R27|R30|R36|
|
training
| null | 1
| 2,208
|
B3DB_classification_2181
|
soretolide
|
2,6-dimethyl-n-(5-methyl-1,2-oxazol-3-yl)benzamide
|
Cc1cc(NC(=O)c2c(C)cccc2C)no1
| 198,730
| null | 1
|
InChI=1S/C13H14N2O2/c1-8-5-4-6-9(2)12(8)13(16)14-11-7-10(3)17-15-11/h4-7H,1-3H3,(H,14,15,16)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2182
|
flumezapine
|
7-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10h-thieno[2,3-b][1,5]benzodiazepine
|
Cc1cc2c(s1)Nc1ccc(F)cc1N=C2N1CCN(C)CC1
| 135,413,528
| null | 1
|
InChI=1S/C17H19FN4S/c1-11-9-13-16(22-7-5-21(2)6-8-22)19-15-10-12(18)3-4-14(15)20-17(13)23-11/h3-4,9-10,20H,5-8H2,1-2H3
| -1
|
R1|R13|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2184
|
moperone
|
1-(4-fluorophenyl)-4-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]butan-1-one
|
Cc1ccc(C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1
| 4,249
| null | 1
|
InChI=1S/C22H26FNO2/c1-17-4-8-19(9-5-17)22(26)12-15-24(16-13-22)14-2-3-21(25)18-6-10-20(23)11-7-18/h4-11,26H,2-3,12-16H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2187
|
tolufazepam
|
7-chloro-5-(2-chlorophenyl)-1-[2-(4-methylphenyl)sulfonylethyl]-3h-1,4-benzodiazepin-2-one
|
Cc1ccc(S(=O)(=O)CCN2C(=O)CN=C(c3ccccc3Cl)c3cc(Cl)ccc32)cc1
| 65,647
| null | 1
|
InChI=1S/C24H20Cl2N2O3S/c1-16-6-9-18(10-7-16)32(30,31)13-12-28-22-11-8-17(25)14-20(22)24(27-15-23(28)29)19-4-2-3-5-21(19)26/h2-11,14H,12-13,15H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2188
|
tolazamide
|
1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea
|
Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1
| 5,503
| null | 0
|
InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)
| -1
|
R1|R13|R14|R15|R23|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2189
|
metiapine
|
8-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
|
Cc1ccc2c(c1)C(N1CCN(C)CC1)=Nc1ccccc1S2
| 22,047
| null | 1
|
InChI=1S/C19H21N3S/c1-14-7-8-17-15(13-14)19(22-11-9-21(2)10-12-22)20-16-5-3-4-6-18(16)23-17/h3-8,13H,9-12H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2193
|
ropizine
|
(z)-n-(4-benzhydrylpiperazin-1-yl)-1-(6-methylpyridin-2-yl)methanimine
|
Cc1cccc(/C=N\N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1
| 9,568,666
| null | 1
|
InChI=1S/C24H26N4/c1-20-9-8-14-23(26-20)19-25-28-17-15-27(16-18-28)24(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-14,19,24H,15-18H2,1H3/b25-19-
| -1
|
R1|R13|R6|R24|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2194
|
nefiracetam
|
n-(2,6-dimethylphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide
|
Cc1cccc(C)c1NC(=O)CN1CCCC1=O
| 71,157
| null | 1
|
InChI=1S/C14H18N2O2/c1-10-5-3-6-11(2)14(10)15-12(17)9-16-8-4-7-13(16)18/h3,5-6H,4,7-9H2,1-2H3,(H,15,17)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2195
|
ameltolide
|
4-amino-n-(2,6-dimethylphenyl)benzamide
|
Cc1cccc(C)c1NC(=O)c1ccc(N)cc1
| 13,086
| null | 1
|
InChI=1S/C15H16N2O/c1-10-4-3-5-11(2)14(10)17-15(18)12-6-8-13(16)9-7-12/h3-9H,16H2,1-2H3,(H,17,18)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2200
|
tolpiprazole
|
1-(3-methylphenyl)-4-[2-(5-methyl-1h-pyrazol-3-yl)ethyl]piperazine
|
Cc1cccc(N2CCN(CCc3cc(C)[nH]n3)CC2)c1
| 3,084,338
| null | 1
|
InChI=1S/C17H24N4/c1-14-4-3-5-17(12-14)21-10-8-20(9-11-21)7-6-16-13-15(2)18-19-16/h3-5,12-13H,6-11H2,1-2H3,(H,18,19)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2202
|
org4428
| null |
Cc1cccc2c1Oc1ccccc1[C@@]1(O)CCN(C)C[C@H]21
| null | null | 1
|
InChI=1S/C19H21NO2/c1-13-6-5-7-14-16-12-20(2)11-10-19(16,21)15-8-3-4-9-17(15)22-18(13)14/h3-9,16,21H,10-12H2,1-2H3/t16-,19+/m1/s1
| -1
|
R1|R9|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2203
|
org32104
| null |
Cc1cccc2c1Oc1ccccc1[C@@]1(O)CCNC[C@H]21
| null | null | 1
|
InChI=1S/C18H19NO2/c1-12-5-4-6-13-15-11-19-10-9-18(15,20)14-7-2-3-8-16(14)21-17(12)13/h2-8,15,19-20H,9-11H2,1H3/t15-,18+/m1/s1
| -1
|
R1|R28|R9|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2206
|
toprilidine
|
1-(2-methylphenyl)-4-(3-pyridin-2-yloxypropyl)piperazine
|
Cc1ccccc1N1CCN(CCCOc2ccccn2)CC1
| 68,710
| null | 1
|
InChI=1S/C19H25N3O/c1-17-7-2-3-8-18(17)22-14-12-21(13-15-22)11-6-16-23-19-9-4-5-10-20-19/h2-5,7-10H,6,11-16H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2213
|
ocaperidone
|
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one
|
Cc1nc2c(C)cccn2c(=O)c1CCN1CCC(c2noc3cc(F)ccc23)CC1
| 71,351
| null | 1
|
InChI=1S/C24H25FN4O2/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22/h3-6,10,14,17H,7-9,11-13H2,1-2H3
| -1
|
R1|R13|R19|R6|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2215
|
setoperone
|
6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
|
Cc1nc2n(c(=O)c1CCN1CCC(C(=O)c3ccc(F)cc3)CC1)CCS2
| 68,604
| null | 1
|
InChI=1S/C21H24FN3O2S/c1-14-18(20(27)25-12-13-28-21(25)23-14)8-11-24-9-6-16(7-10-24)19(26)15-2-4-17(22)5-3-15/h2-5,16H,6-13H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2216
|
9-oh-risperidone
|
(9r)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
|
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCC[C@H]2O
| 9,802,545
| null | 1
|
InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3/t19-/m1/s1
| -1
|
R1|R28|R9|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2217
|
batelapine
|
2-methyl-5-(4-methylpiperazin-1-yl)-11h-[1,2,4]triazolo[1,5-c][1,3]benzodiazepine
|
Cc1nc2n(n1)C(N1CCN(C)CC1)=Nc1ccccc1C2
| 60,717
| null | 1
|
InChI=1S/C16H20N6/c1-12-17-15-11-13-5-3-4-6-14(13)18-16(22(15)19-12)21-9-7-20(2)8-10-21/h3-6H,7-11H2,1-2H3
| -1
|
R1|R13|R19|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2221
|
efetozole
|
2-methyl-1-(1-phenylethyl)imidazole
|
Cc1nccn1C(C)c1ccccc1
| 208,911
| null | 1
|
InChI=1S/C12H14N2/c1-10(12-6-4-3-5-7-12)14-9-8-13-11(14)2/h3-10H,1-2H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2225
|
zolazepam
|
4-(2-fluorophenyl)-1,3,8-trimethyl-6h-pyrazolo[3,4-e][1,4]diazepin-7-one
|
Cc1nn(C)c2c1C(c1ccccc1F)=NCC(=O)N2C
| 35,775
| null | 1
|
InChI=1S/C15H15FN4O/c1-9-13-14(10-6-4-5-7-11(10)16)17-8-12(21)19(2)15(13)20(3)18-9/h4-7H,8H2,1-3H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2226
|
zomebazam
|
1,3,8-trimethyl-4-phenylpyrazolo[3,4-b][1,4]diazepine-5,7-dione
|
Cc1nn(C)c2c1N(c1ccccc1)C(=O)CC(=O)N2C
| 132,677
| null | 1
|
InChI=1S/C15H16N4O2/c1-10-14-15(18(3)16-10)17(2)12(20)9-13(21)19(14)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2232
|
brotizolam
|
4-bromo-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
|
Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2
| 2,451
| null | 1
|
InChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3
| -1
|
R1|R13|R19|R6|R14|R24|R27|R27|R27|R30|R30|R37|
|
training
| null | 1
| 2,208
|
B3DB_classification_2237
|
difencloxazine
|
4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]morpholine
|
Clc1ccc(C(OCCN2CCOCC2)c2ccccc2)cc1
| 9,973,981
| null | 1
|
InChI=1S/C19H22ClNO2/c20-18-8-6-17(7-9-18)19(16-4-2-1-3-5-16)23-15-12-21-10-13-22-14-11-21/h1-9,19H,10-15H2
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2239
|
lorcinadol
|
3-chloro-6-[4-[(e)-3-phenylprop-2-enyl]piperazin-1-yl]pyridazine
|
Clc1ccc(N2CCN(C/C=C/c3ccccc3)CC2)nn1
| 6,436,126
| null | 1
|
InChI=1S/C17H19ClN4/c18-16-8-9-17(20-19-16)22-13-11-21(12-14-22)10-4-7-15-5-2-1-3-6-15/h1-9H,10-14H2/b7-4+
| -1
|
R1|R13|R6|R24|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2242
|
nuclotixene
|
3-[(e)-(2-chlorothioxanthen-9-ylidene)methyl]-1-azabicyclo[2.2.2]octane
|
Clc1ccc2c(c1)/C(=C/C1CN3CCC1CC3)c1ccccc1S2
| 6,441,385
| null | 1
|
InChI=1S/C21H20ClNS/c22-16-5-6-21-19(12-16)18(17-3-1-2-4-20(17)24-21)11-15-13-23-9-7-14(15)8-10-23/h1-6,11-12,14-15H,7-10,13H2/b18-11+
| -1
|
R1|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2243
|
estazolam
|
8-chloro-6-phenyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
|
Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2
| 3,261
| null | 1
|
InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2
| -1
|
R1|R13|R19|R6|R14|R15|R23|R24|R26|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2244
|
7-k10
| null |
Clc1ccc2c(c1)[C@H]1CCNC[C@@H]1c1ccccc1O2
| null | null | 1
|
InChI=1S/C17H16ClNO/c18-11-5-6-17-14(9-11)12-7-8-19-10-15(12)13-3-1-2-4-16(13)20-17/h1-6,9,12,15,19H,7-8,10H2/t12-,15+/m1/s1
| -1
|
R1|R13|R28|R9|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2245
|
org30526
|
(2r,6s)-9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
|
Clc1ccc2c(c1)[C@H]1CNC[C@H]1c1ccccc1O2
| 93,535,113
| null | 1
|
InChI=1S/C16H14ClNO/c17-10-5-6-16-12(7-10)14-9-18-8-13(14)11-3-1-2-4-15(11)19-16/h1-7,13-14,18H,8-9H2/t13-,14+/m0/s1
| -1
|
R1|R28|R9|R24|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2248
|
ciclotizolam
|
4-bromo-7-(2-chlorophenyl)-13-cyclohexyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
|
Clc1ccccc1C1=NCc2nnc(C3CCCCC3)n2-c2sc(Br)cc21
| 71,949
| null | 1
|
InChI=1S/C20H18BrClN4S/c21-16-10-14-18(13-8-4-5-9-15(13)22)23-11-17-24-25-19(26(17)20(14)27-16)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2250
|
tameridone
|
7-[2-[4-(1h-indol-3-yl)piperidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
|
Cn1c(=O)c2c(ncn2CCN2CCC(c3c[nH]c4ccccc34)CC2)n(C)c1=O
| 71,304
| null | 1
|
InChI=1S/C22H26N6O2/c1-25-20-19(21(29)26(2)22(25)30)28(14-24-20)12-11-27-9-7-15(8-10-27)17-13-23-18-6-4-3-5-16(17)18/h3-6,13-15,23H,7-12H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2251
|
theodrenaline
|
7-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
|
Cn1c(=O)c2c(ncn2CCNCC(O)c2ccc(O)c(O)c2)n(C)c1=O
| 71,857
| null | 0
|
InChI=1S/C17H21N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,13,18,23-25H,5-6,8H2,1-2H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2252
|
enpiprazole
|
1-(2-chlorophenyl)-4-[2-(1-methylpyrazol-4-yl)ethyl]piperazine
|
Cn1cc(CCN2CCN(c3ccccc3Cl)CC2)cn1
| 208,921
| null | 1
|
InChI=1S/C16H21ClN4/c1-19-13-14(12-18-19)6-7-20-8-10-21(11-9-20)16-5-3-2-4-15(16)17/h2-5,12-13H,6-11H2,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2259
|
cyclophenazine
|
10-[3-(4-cyclopropylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
|
FC(F)(F)c1ccc2c(c1)N(CCCN1CCN(C3CC3)CC1)c1ccccc1S2
| 28,690
| null | 1
|
InChI=1S/C23H26F3N3S/c24-23(25,26)17-6-9-22-20(16-17)29(19-4-1-2-5-21(19)30-22)11-3-10-27-12-14-28(15-13-27)18-7-8-18/h1-2,4-6,9,16,18H,3,7-8,10-15H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2260
|
oxaflumazine
|
butanedioic acid;10-[3-[4-[2-(1,3-dioxan-2-yl)ethyl]piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
|
FC(F)(F)c1ccc2c(c1)N(CCCN1CCN(CCC3OCCCO3)CC1)c1ccccc1S2
| 62,862
| null | 1
|
InChI=1S/C26H32F3N3O2S/c27-26(28,29)20-7-8-24-22(19-20)32(21-5-1-2-6-23(21)35-24)11-3-10-30-13-15-31(16-14-30)12-9-25-33-17-4-18-34-25/h1-2,5-8,19,25H,3-4,9-18H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2262
|
lorpiprazole
|
(1r,8s)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4,6-triazatricyclo[6.3.0.02,6]undeca-2,4-diene
|
FC(F)(F)c1cccc(N2CCN(CCc3nnc4n3C[C@H]3CCC[C@@H]43)CC2)c1
| 3,045,380
| null | 1
|
InChI=1S/C21H26F3N5/c22-21(23,24)16-4-2-5-17(13-16)28-11-9-27(10-12-28)8-7-19-25-26-20-18-6-1-3-15(18)14-29(19)20/h2,4-5,13,15,18H,1,3,6-12,14H2/t15-,18-/m1/s1
| -1
|
R1|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2265
|
difluanine(difluanazine)
|
n-[2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl]aniline
|
Fc1ccc(C(CCCN2CCN(CCNc3ccccc3)CC2)c2ccc(F)cc2)cc1
| 21,693
| null | 1
|
InChI=1S/C28H33F2N3/c29-25-12-8-23(9-13-25)28(24-10-14-26(30)15-11-24)7-4-17-32-19-21-33(22-20-32)18-16-31-27-5-2-1-3-6-27/h1-3,5-6,8-15,28,31H,4,7,16-22H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2270
|
quazepam
|
7-chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-3h-1,4-benzodiazepine-2-thione
|
Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2ccc(Cl)cc21
| 4,999
| null | 1
|
InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2
| -1
|
R1|R13|R19|R6|R14|R15|R24|R26|R27|R27|R27|R30|R30|R37|
|
training
| null | 1
| 2,208
|
B3DB_classification_2271
|
fletazepam
|
7-chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodiazepine
|
Fc1ccccc1C1=NCCN(CC(F)(F)F)c2ccc(Cl)cc21
| 36,834
| null | 1
|
InChI=1S/C17H13ClF4N2/c18-11-5-6-15-13(9-11)16(12-3-1-2-4-14(12)19)23-7-8-24(15)10-17(20,21)22/h1-6,9H,7-8,10H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2272
|
piritramide
|
1-(3-cyano-3,3-diphenylpropyl)-4-piperidin-1-ylpiperidine-4-carboxamide
|
N#CC(CCN1CCC(C(N)=O)(N2CCCCC2)CC1)(c1ccccc1)c1ccccc1
| 9,331
| null | 1
|
InChI=1S/C27H34N4O/c28-22-26(23-10-4-1-5-11-23,24-12-6-2-7-13-24)14-19-30-20-15-27(16-21-30,25(29)32)31-17-8-3-9-18-31/h1-2,4-7,10-13H,3,8-9,14-21H2,(H2,29,32)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2273
|
cinolazepam
|
3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3h-1,4-benzodiazepin-1-yl]propanenitrile
|
N#CCCN1C(=O)C(O)N=C(c2ccccc2F)c2cc(Cl)ccc21
| 3,033,621
| null | 1
|
InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2
| -1
|
R1|R19|R6|R14|R23|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2274
|
bazinaprine
|
3-(2-morpholin-4-ylethylamino)-6-phenylpyridazine-4-carbonitrile
|
N#Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
| 72,119
| null | 1
|
InChI=1S/C17H19N5O/c18-13-15-12-16(14-4-2-1-3-5-14)20-21-17(15)19-6-7-22-8-10-23-11-9-22/h1-5,12H,6-11H2,(H,19,21)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
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