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_2275
|
savoxepin
|
18-(cyclopentylmethyl)-8-oxa-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene-4-carbonitrile
|
N#Cc1ccc2c(c1)C1=C(CCN(CC3CCCC3)CC1)c1ccccc1O2
| 54,359
| null | 1
|
InChI=1S/C25H26N2O/c26-16-19-9-10-25-23(15-19)21-12-14-27(17-18-5-1-2-6-18)13-11-20(21)22-7-3-4-8-24(22)28-25/h3-4,7-10,15,18H,1-2,5-6,11-14,17H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2276
|
pericyazine
|
10-[3-(4-hydroxypiperidin-1-yl)propyl]phenothiazine-2-carbonitrile
|
N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2
| 4,747
| null | 1
|
InChI=1S/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2280
|
pipamperone
|
1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide
|
NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
| 4,830
| null | 1
|
InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2281
|
clocapramine
|
1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide
|
NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccc(Cl)cc32)CC1
| 2,793
| null | 1
|
InChI=1S/C28H37ClN4O/c29-24-12-11-23-10-9-22-7-2-3-8-25(22)33(26(23)21-24)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2282
|
carpipramine
|
1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide
|
NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccccc32)CC1
| 2,580
| null | 1
|
InChI=1S/C28H38N4O/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32/h2-5,9-12H,1,6-8,13-22H2,(H2,29,33)
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2284
|
cyheptamide
|
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide
|
NC(=O)C1c2ccccc2CCc2ccccc21
| 23,603
| null | 1
|
InChI=1S/C16H15NO/c17-16(18)15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H2,17,18)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2287
|
oxiracetam
|
2-(4-hydroxy-2-oxopyrrolidin-1-yl)acetamide
|
NC(=O)CN1CC(O)CC1=O
| 4,626
| null | 1
|
InChI=1S/C6H10N2O3/c7-5(10)3-8-2-4(9)1-6(8)11/h4,9H,1-3H2,(H2,7,10)
| -1
|
R1|R19|R6|R14|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2288
|
piracetam
|
2-(2-oxopyrrolidin-1-yl)acetamide
|
NC(=O)CN1CCCC1=O
| 4,843
| null | 1
|
InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9)
| -1
|
R1|R7|R13|R19|R6|R14|R23|R24|R27|R27|R27|R29|R30|R30|R37|
|
training
| null | 1
| 2,208
|
B3DB_classification_2290
|
modafinil
|
2-benzhydrylsulfinylacetamide
|
NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1
| 4,236
| null | 1
|
InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)
| -1
|
R1|R13|R19|R6|R14|R23|R27|R27|R27|R27|R30|R30|R37|
|
training
| null | 1
| 2,208
|
B3DB_classification_2291
|
dezinamide
|
3-[3-(trifluoromethyl)phenoxy]azetidine-1-carboxamide
|
NC(=O)N1CC(Oc2cccc(C(F)(F)F)c2)C1
| 146,291
| null | 1
|
InChI=1S/C11H11F3N2O2/c12-11(13,14)7-2-1-3-8(4-7)18-9-5-16(6-9)10(15)17/h1-4,9H,5-6H2,(H2,15,17)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2292
|
oxcarbazepine
|
5-oxo-6h-benzo[b][1]benzazepine-11-carboxamide
|
NC(=O)N1c2ccccc2CC(=O)c2ccccc21
| 34,312
| null | 1
|
InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)
| -1
|
R1|R7|R13|R19|R6|R14|R15|R23|R24|R26|R26|R27|R27|R27|R29|R30|R30|R34|R37|
|
training
| null | 1
| 2,208
|
B3DB_classification_2293
|
phenacemide
|
n-carbamoyl-2-phenylacetamide
|
NC(=O)NC(=O)Cc1ccccc1
| 4,753
| null | 1
|
InChI=1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2294
|
fluprazine
|
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylurea
|
NC(=O)NCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
| 71,153
| null | 1
|
InChI=1S/C14H19F3N4O/c15-14(16,17)11-2-1-3-12(10-11)21-8-6-20(7-9-21)5-4-19-13(18)22/h1-3,10H,4-9H2,(H3,18,19,22)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2295
|
chlorphenesin carbamate
|
[3-(4-chlorophenoxy)-2-hydroxypropyl] carbamate
|
NC(=O)OCC(O)COc1ccc(Cl)cc1
| 2,724
| null | 1
|
InChI=1S/C10H12ClNO4/c11-7-1-3-9(4-2-7)15-5-8(13)6-16-10(12)14/h1-4,8,13H,5-6H2,(H2,12,14)
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2297
|
phenprobamate
|
3-phenylpropyl carbamate
|
NC(=O)OCCCc1ccccc1
| 4,770
| null | 1
|
InChI=1S/C10H13NO2/c11-10(12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,11,12)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2299
|
nicotinamide
|
pyridine-3-carboxamide
|
NC(=O)c1cccnc1
| 936
| null | 1
|
InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2301
|
m-xylene
|
pyrazine-2-carboxamide
|
NC(=O)c1cnccn1
| 1,046
| null | 1
|
InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)
| -1
|
R1|R13|R19|R28|R9|R24|R27|R27|R27|R30|R36|
|
training
| null | 1
| 2,208
|
B3DB_classification_2306
|
5-hydroxytryptophan
|
2-amino-3-(5-hydroxy-1h-indol-3-yl)propanoic acid
|
NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O
| 144
| null | 1
|
InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)
| -1
|
R1|R19|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2310
|
oxacillin
|
2-(4-phenyl-1,3-thiazol-2-yl)guanidine
|
NC(N)=Nc1nc(-c2ccccc2)cs1
| 3,763,607
| null | 1
|
InChI=1S/C10H10N4S/c11-9(12)14-10-13-8(6-15-10)7-4-2-1-3-5-7/h1-6H,(H4,11,12,13,14)
| -1
|
R1|R1|R13|R19|R28|R9|R27|R27|R27|R30|R36|
|
training
| null | 1
| 2,208
|
B3DB_classification_2318
|
dl-arterenol
|
4-(2-amino-1-hydroxyethyl)benzene-1,2-diol
|
NCC(O)c1ccc(O)c(O)c1
| 951
| null | 0
|
InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2
| -1
|
R1|R19|R28|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2319
|
norfenefrine
|
3-(2-amino-1-hydroxyethyl)phenol
|
NCC(O)c1cccc(O)c1
| 4,538
| null | 0
|
InChI=1S/C8H11NO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8,10-11H,5,9H2
| -1
|
R1|R7|R19|R6|R27|R29|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2326
|
seproxetine
|
3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
|
NCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
| 4,541
| null | 1
|
InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2
| -1
|
R1|R19|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2340
|
4-sulfamoylbenzoic acid
|
4-sulfamoylbenzoic acid
|
NS(=O)(=O)c1ccc(C(=O)O)cc1
| 8,739
| null | 1
|
InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2345
|
l-tryptophan
|
(2s)-2-amino-3-(1h-indol-3-yl)propanoic acid
|
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
| 6,305
| null | 1
|
InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
| -1
|
R1|R13|R6|R24|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2349
|
pancopride
|
4-amino-n-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-(cyclopropylmethoxy)benzamide
|
Nc1cc(OCC2CC2)c(C(=O)NC2CN3CCC2CC3)cc1Cl
| 71,342
| null | 1
|
InChI=1S/C18H24ClN3O2/c19-14-7-13(17(8-15(14)20)24-10-11-1-2-11)18(23)21-16-9-22-5-3-12(16)4-6-22/h7-8,11-12,16H,1-6,9-10,20H2,(H,21,23)
| -1
|
R1|R13|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2350
|
clofazimine
|
4-amino-2-hydroxybenzoic acid
|
Nc1ccc(C(=O)O)c(O)c1
| 4,649
| null | 0
|
InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)
| -1
|
R1|R13|R19|R28|R9|R14|R24|R27|R27|R27|R30|R36|
|
training
| null | 1
| 2,208
|
B3DB_classification_2351
|
azabon
|
4-(3-azabicyclo[3.2.2]nonan-3-ylsulfonyl)aniline
|
Nc1ccc(S(=O)(=O)N2CC3CCC(CC3)C2)cc1
| 14,380
| null | 1
|
InChI=1S/C14H20N2O2S/c15-13-5-7-14(8-6-13)19(17,18)16-9-11-1-2-12(10-16)4-3-11/h5-8,11-12H,1-4,9-10,15H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2360
|
ilepcimide
|
(e)-3-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one
|
O=C(/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
| 641,115
| null | 1
|
InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2/b7-5+
| -1
|
R1|R13|R6|R24|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2362
|
nonaperone
|
4-(3-azabicyclo[3.2.2]nonan-3-yl)-1-(4-fluorophenyl)butan-1-one
|
O=C(CCCN1CC2CCC(CC2)C1)c1ccc(F)cc1
| 3,037,070
| null | 1
|
InChI=1S/C18H24FNO/c19-17-9-7-16(8-10-17)18(21)2-1-11-20-12-14-3-4-15(13-20)6-5-14/h7-10,14-15H,1-6,11-13H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2363
|
droperidol
|
3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2h-pyridin-4-yl]-1h-benzimidazol-2-one
|
O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
| 3,168
| null | 1
|
InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)
| -1
|
R1|R13|R19|R6|R14|R15|R23|R24|R26|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2364
|
cloroperone
|
4-[4-(4-chlorobenzoyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
|
O=C(CCCN1CCC(C(=O)c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
| 41,536
| null | 1
|
InChI=1S/C22H23ClFNO2/c23-19-7-3-17(4-8-19)22(27)18-11-14-25(15-12-18)13-1-2-21(26)16-5-9-20(24)10-6-16/h3-10,18H,1-2,11-15H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2365
|
lenperone
|
4-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
|
O=C(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1
| 32,593
| null | 1
|
InChI=1S/C22H23F2NO2/c23-19-7-3-16(4-8-19)21(26)2-1-13-25-14-11-18(12-15-25)22(27)17-5-9-20(24)10-6-17/h3-10,18H,1-2,11-15H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2366
|
clofluperol
|
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
|
O=C(CCCN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)c1ccc(F)cc1
| 25,293
| null | 1
|
InChI=1S/C22H22ClF4NO2/c23-19-8-5-16(14-18(19)22(25,26)27)21(30)9-12-28(13-10-21)11-1-2-20(29)15-3-6-17(24)7-4-15/h3-8,14,30H,1-2,9-13H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2367
|
trifluperidol
|
1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one
|
O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1
| 5,567
| null | 1
|
InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2368
|
benperidol
|
3-[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]-1h-benzimidazol-2-one
|
O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
| 16,363
| null | 1
|
InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2369
|
timiperone
|
1-(4-fluorophenyl)-4-[4-(2-sulfanylidene-3h-benzimidazol-1-yl)piperidin-1-yl]butan-1-one
|
O=C(CCCN1CCC(n2c(=S)[nH]c3ccccc32)CC1)c1ccc(F)cc1
| 3,033,151
| null | 1
|
InChI=1S/C22H24FN3OS/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2370
|
fluspiperone
|
1-(4-fluorophenyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one
|
O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc(F)cc1
| 166,535
| null | 1
|
InChI=1S/C23H25F2N3O2/c24-18-5-3-17(4-6-18)21(29)2-1-13-27-14-11-23(12-15-27)22(30)26-16-28(23)20-9-7-19(25)8-10-20/h3-10H,1-2,11-16H2,(H,26,30)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2371
|
fenaperone
|
cyclohexyl 4-[4-(4-fluorophenyl)-4-oxobutyl]piperazine-1-carboxylate
|
O=C(CCCN1CCN(C(=O)OC2CCCCC2)CC1)c1ccc(F)cc1
| 198,061
| null | 1
|
InChI=1S/C21H29FN2O3/c22-18-10-8-17(9-11-18)20(25)7-4-12-23-13-15-24(16-14-23)21(26)27-19-5-2-1-3-6-19/h8-11,19H,1-7,12-16H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2372
|
cinuperone
|
1-(4-fluorophenyl)-4-(4-isoquinolin-3-ylpiperazin-1-yl)butan-1-one
|
O=C(CCCN1CCN(c2cc3ccccc3cn2)CC1)c1ccc(F)cc1
| 133,832
| null | 1
|
InChI=1S/C23H24FN3O/c24-21-9-7-18(8-10-21)22(28)6-3-11-26-12-14-27(15-13-26)23-16-19-4-1-2-5-20(19)17-25-23/h1-2,4-5,7-10,16-17H,3,6,11-15H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2373
|
azaperone
|
1-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
|
O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
| 15,443
| null | 1
|
InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2374
|
azabuperone
|
4-(3,4,6,7,8,8a-hexahydro-1h-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one
|
O=C(CCCN1CCN2CCCC2C1)c1ccc(F)cc1
| 18,484
| null | 1
|
InChI=1S/C17H23FN2O/c18-15-7-5-14(6-8-15)17(21)4-2-9-19-11-12-20-10-1-3-16(20)13-19/h5-8,16H,1-4,9-13H2
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2375
|
biriperone
|
1-(4-fluorophenyl)-4-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)butan-1-one
|
O=C(CCCN1CCN2Cc3[nH]c4ccccc4c3CC2C1)c1ccc(F)cc1
| 68,663
| null | 1
|
InChI=1S/C24H26FN3O/c25-18-9-7-17(8-10-18)24(29)6-3-11-27-12-13-28-16-23-21(14-19(28)15-27)20-4-1-2-5-22(20)26-23/h1-2,4-5,7-10,19,26H,3,6,11-16H2
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2376
|
fenaclon
|
3-chloro-n-(2-phenylethyl)propanamide
|
O=C(CCCl)NCCc1ccccc1
| 9,376
| null | 1
|
InChI=1S/C11H14ClNO/c12-8-6-11(14)13-9-7-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2377
|
beclamide
|
n-benzyl-3-chloropropanamide
|
O=C(CCCl)NCc1ccccc1
| 10,391
| null | 1
|
InChI=1S/C10H12ClNO/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2378
|
ftorpropazine
|
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one
|
O=C(CCN1CCN(CCO)CC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
| 219,081
| null | 1
|
InChI=1S/C22H24F3N3O2S/c23-22(24,25)16-5-6-20-18(15-16)28(17-3-1-2-4-19(17)31-20)21(30)7-8-26-9-11-27(12-10-26)13-14-29/h1-6,15,29H,7-14H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2379
|
nialamide
|
n-benzyl-3-[2-(pyridine-4-carbonyl)hydrazinyl]propanamide
|
O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1
| 4,472
| null | 1
|
InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2381
|
dupracetam
|
2-(2-oxopyrrolidin-1-yl)-n'-[2-(2-oxopyrrolidin-1-yl)acetyl]acetohydrazide
|
O=C(CN1CCCC1=O)NNC(=O)CN1CCCC1=O
| 68,793
| null | 1
|
InChI=1S/C12H18N4O4/c17-9(7-15-5-1-3-11(15)19)13-14-10(18)8-16-6-2-4-12(16)20/h1-8H2,(H,13,17)(H,14,18)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2383
|
fipexide
|
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
|
O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
| 3,351
| null | 1
|
InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2384
|
adafenoxate
|
2-(1-adamantylamino)ethyl 2-(4-chlorophenoxy)acetate
|
O=C(COc1ccc(Cl)cc1)OCCNC12CC3CC(CC(C3)C1)C2
| 64,517
| null | 1
|
InChI=1S/C20H26ClNO3/c21-17-1-3-18(4-2-17)25-13-19(23)24-6-5-22-20-10-14-7-15(11-20)9-16(8-14)12-20/h1-4,14-16,22H,5-13H2
| -1
|
R1|R13|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2400
|
panuramine
|
n-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]carbamoyl]benzamide
|
O=C(NC(=O)c1ccccc1)NC1CCN(Cc2ccc3ccccc3c2)CC1
| 72,002
| null | 1
|
InChI=1S/C24H25N3O2/c28-23(20-7-2-1-3-8-20)26-24(29)25-22-12-14-27(15-13-22)17-18-10-11-19-6-4-5-9-21(19)16-18/h1-11,16,22H,12-15,17H2,(H2,25,26,28,29)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2401
|
eprobemide
|
4-chloro-n-(3-morpholin-4-ylpropyl)benzamide
|
O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1
| 65,659
| null | 1
|
InChI=1S/C14H19ClN2O2/c15-13-4-2-12(3-5-13)14(18)16-6-1-7-17-8-10-19-11-9-17/h2-5H,1,6-11H2,(H,16,18)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2402
|
halopemide
|
n-[2-[4-(5-chloro-2-oxo-3h-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluorobenzamide
|
O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccc(F)cc1
| 65,490
| null | 1
|
InChI=1S/C21H22ClFN4O2/c22-15-3-6-19-18(13-15)25-21(29)27(19)17-7-10-26(11-8-17)12-9-24-20(28)14-1-4-16(23)5-2-14/h1-6,13,17H,7-12H2,(H,24,28)(H,25,29)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2404
|
teflurane
|
4-chloro-n-(2-morpholin-4-ylethyl)benzamide
|
O=C(NCCN1CCOCC1)c1ccc(Cl)cc1
| 4,235
| null | 1
|
InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)
| -1
|
R1|R1|R13|R19|R19|R28|R6|R9|R14|R23|R24|R27|R27|R27|R27|R27|R30|R30|R30|R36|R37|
|
training
| null | 1
| 2,208
|
B3DB_classification_2406
|
buramate
|
2-hydroxyethyl n-benzylcarbamate
|
O=C(NCc1ccccc1)OCCO
| 20,787
| null | 1
|
InChI=1S/C10H13NO3/c12-6-7-14-10(13)11-8-9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,11,13)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2407
|
triclacetamol
|
2,2,2-trichloro-n-(4-hydroxyphenyl)acetamide
|
O=C(Nc1ccc(O)cc1)C(Cl)(Cl)Cl
| 242,364
| null | 1
|
InChI=1S/C8H6Cl3NO2/c9-8(10,11)7(14)12-5-1-3-6(13)4-2-5/h1-4,13H,(H,12,14)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2408
|
cyclarbamate
|
[1-(phenylcarbamoyloxymethyl)cyclopentyl]methyl n-phenylcarbamate
|
O=C(Nc1ccccc1)OCC1(COC(=O)Nc2ccccc2)CCCC1
| 72,076
| null | 1
|
InChI=1S/C21H24N2O4/c24-19(22-17-9-3-1-4-10-17)26-15-21(13-7-8-14-21)16-27-20(25)23-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,22,24)(H,23,25)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2412
|
gr94839_c
|
nonanedioic acid
|
O=C(O)CCCCCCCC(=O)O
| 2,266
| null | 0
|
InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
| -1
|
R1|R13|R19|R28|R9|R24|R27|R27|R27|R30|R36|
|
training
| null | 1
| 2,208
|
B3DB_classification_2413
|
survector
|
6-carboxyhexyl(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)azanium;chloride
|
O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21
| 34,870
| null | 1
|
InChI=1S/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25)
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2415
|
levocetirizine
|
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
|
O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
| 2,678
| null | 0
|
InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
| -1
|
R1|R7|R19|R19|R28|R6|R14|R27|R27|R29|R30|R34|R36|
|
training
| null | 1
| 2,208
|
B3DB_classification_2417
|
cromoglicicacid
|
5-[3-(2-carboxy-4-oxochromen-6-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid
|
O=C(O)c1cc(=O)c2cc(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)ccc2o1
| 27,686
| null | 0
|
InChI=1S/C23H16O11/c24-11(9-31-12-4-5-16-13(6-12)14(25)7-19(33-16)22(27)28)10-32-17-2-1-3-18-21(17)15(26)8-20(34-18)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)
| -1
|
R1|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2418
|
kynurenic acid
|
4-oxo-1h-quinoline-2-carboxylic acid
|
O=C(O)c1cc(=O)c2ccccc2[nH]1
| 3,845
| null | 1
|
InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
| -1
|
R1|R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2419
|
chromocarb
|
4-oxochromene-2-carboxylic acid
|
O=C(O)c1cc(=O)c2ccccc2o1
| 2,741
| null | 1
|
InChI=1S/C10H6O4/c11-7-5-9(10(12)13)14-8-4-2-1-3-6(7)8/h1-5H,(H,12,13)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2420
|
phenyl-salicylate
|
2-phenoxybenzoate
|
O=C(O)c1ccccc1Oc1ccccc1
| 75,237
| null | 1
|
InChI=1S/C13H10O3/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H,(H,14,15)
| -1
|
R1|R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2422
|
benzoclidine
|
1-azabicyclo[2.2.2]octan-3-yl benzoate
|
O=C(OC1CN2CCC1CC2)c1ccccc1
| 65,630
| null | 1
|
InChI=1S/C14H17NO2/c16-14(12-4-2-1-3-5-12)17-13-10-15-8-6-11(13)7-9-15/h1-5,11,13H,6-10H2
| -1
|
R1|R13|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2424
|
piperilate
|
2-piperidin-1-ylethyl 2-hydroxy-2,2-diphenylacetate
|
O=C(OCCN1CCCCC1)C(O)(c1ccccc1)c1ccccc1
| 20,674
| null | 1
|
InChI=1S/C21H25NO3/c23-20(25-17-16-22-14-8-3-9-15-22)21(24,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,24H,3,8-9,14-17H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2426
|
duoperone
|
(4-fluorophenyl)-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]methanone
|
O=C(c1ccc(F)cc1)C1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
| 43,876
| null | 1
|
InChI=1S/C28H26F4N2OS/c29-22-9-6-19(7-10-22)27(35)20-12-16-33(17-13-20)14-3-15-34-23-4-1-2-5-25(23)36-26-11-8-21(18-24(26)34)28(30,31)32/h1-2,4-11,18,20H,3,12-17H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2427
|
milenperone
|
6-chloro-3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1h-benzimidazol-2-one
|
O=C(c1ccc(F)cc1)C1CCN(CCCn2c(=O)[nH]c3cc(Cl)ccc32)CC1
| 65,489
| null | 1
|
InChI=1S/C22H23ClFN3O2/c23-17-4-7-20-19(14-17)25-22(29)27(20)11-1-10-26-12-8-16(9-13-26)21(28)15-2-5-18(24)6-3-15/h2-7,14,16H,1,8-13H2,(H,25,29)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2428
|
declenperone
|
3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1h-benzimidazol-2-one
|
O=C(c1ccc(F)cc1)C1CCN(CCCn2c(=O)[nH]c3ccccc32)CC1
| 71,744
| null | 1
|
InChI=1S/C22H24FN3O2/c23-18-8-6-16(7-9-18)21(27)17-10-14-25(15-11-17)12-3-13-26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-9,17H,3,10-15H2,(H,24,28)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2431
|
nicopholine
|
morpholin-4-yl(pyridin-3-yl)methanone
|
O=C(c1cccnc1)N1CCOCC1
| 68,116
| null | 1
|
InChI=1S/C10H12N2O2/c13-10(9-2-1-3-11-8-9)12-4-6-14-7-5-12/h1-3,8H,4-7H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2432
|
mirfentanil
|
n-[1-(2-phenylethyl)piperidin-4-yl]-n-pyrazin-2-ylfuran-2-carboxamide
|
O=C(c1ccco1)N(c1cnccn1)C1CCN(CCc2ccccc2)CC1
| 60,698
| null | 1
|
InChI=1S/C22H24N4O2/c27-22(20-7-4-16-28-20)26(21-17-23-11-12-24-21)19-9-14-25(15-10-19)13-8-18-5-2-1-3-6-18/h1-7,11-12,16-17,19H,8-10,13-15H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2433
|
doxefazepam
|
7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-(2-hydroxyethyl)-3h-1,4-benzodiazepin-2-one
|
O=C1C(O)N=C(c2ccccc2F)c2cc(Cl)ccc2N1CCO
| 38,668
| null | 1
|
InChI=1S/C17H14ClFN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-13(11)19)20-16(23)17(24)21(14)7-8-22/h1-6,9,16,22-23H,7-8H2
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2440
|
cinperene
|
3-phenyl-3-[1-[(e)-3-phenylprop-2-enyl]piperidin-4-yl]piperidine-2,6-dione
|
O=C1CCC(c2ccccc2)(C2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1
| 6,433,620
| null | 1
|
InChI=1S/C25H28N2O2/c28-23-13-16-25(24(29)26-23,21-11-5-2-6-12-21)22-14-18-27(19-15-22)17-7-10-20-8-3-1-4-9-20/h1-12,22H,13-19H2,(H,26,28,29)/b10-7+
| -1
|
R1|R13|R6|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2441
|
alonimid
|
spiro[2,3-dihydronaphthalene-4,3'-piperidine]-1,2',6'-trione
|
O=C1CCC2(CCC(=O)c3ccccc32)C(=O)N1
| 17,928
| null | 1
|
InChI=1S/C14H13NO3/c16-11-5-7-14(8-6-12(17)15-13(14)18)10-4-2-1-3-9(10)11/h1-4H,5-8H2,(H,15,17,18)
| -1
|
R1|R13|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2444
|
lofendazam
|
7-chloro-5-phenyl-2,3-dihydro-1h-1,5-benzodiazepin-4-one
|
O=C1CCNc2ccc(Cl)cc2N1c1ccccc1
| 71,709
| null | 1
|
InChI=1S/C15H13ClN2O/c16-11-6-7-13-14(10-11)18(15(19)8-9-17-13)12-4-2-1-3-5-12/h1-7,10,17H,8-9H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2450
|
demoxepam
|
7-chloro-4-hydroxy-5-phenyl-3h-1,4-benzodiazepin-2-one
|
O=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1
| 13,756
| null | 1
|
InChI=1S/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8,20H,9H2
| -1
|
R1|R13|R6|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2452
|
cloxazolam
|
10-chloro-11b-(2-chlorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one
|
O=C1CN2CCOC2(c2ccccc2Cl)c2cc(Cl)ccc2N1
| 2,816
| null | 1
|
InChI=1S/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)
| -1
|
R1|R13|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2453
|
haloxazolam
|
10-bromo-11b-(2-fluorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one
|
O=C1CN2CCOC2(c2ccccc2F)c2cc(Br)ccc2N1
| 3,563
| null | 1
|
InChI=1S/C17H14BrFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)
| -1
|
R1|R13|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2454
|
flutazolam
|
10-chloro-11b-(2-fluorophenyl)-7-(2-hydroxyethyl)-3,5-dihydro-2h-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one
|
O=C1CN2CCOC2(c2ccccc2F)c2cc(Cl)ccc2N1CCO
| 3,398
| null | 1
|
InChI=1S/C19H18ClFN2O3/c20-13-5-6-17-15(11-13)19(14-3-1-2-4-16(14)21)22(8-10-26-19)12-18(25)23(17)7-9-24/h1-6,11,24H,7-10,12H2
| -1
|
R1|R13|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2455
|
nortetrazepam
|
7-chloro-5-(cyclohexen-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
|
O=C1CN=C(C2=CCCCC2)c2cc(Cl)ccc2N1
| 166,581
| null | 1
|
InChI=1S/C15H15ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h4,6-8H,1-3,5,9H2,(H,18,19)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2456
|
bentazepam
|
5-phenyl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
|
O=C1CN=C(c2ccccc2)c2c(sc3c2CCCC3)N1
| 135,412,795
| null | 1
|
InChI=1S/C17H16N2OS/c20-14-10-18-16(11-6-2-1-3-7-11)15-12-8-4-5-9-13(12)21-17(15)19-14/h1-3,6-7H,4-5,8-10H2,(H,19,20)
| -1
|
R1|R13|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2457
|
halazepam
|
7-chloro-5-phenyl-1-(2,2,2-trifluoroethyl)-3h-1,4-benzodiazepin-2-one
|
O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F
| 31,640
| null | 1
|
InChI=1S/C17H12ClF3N2O/c18-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)22-9-15(24)23(14)10-17(19,20)21/h1-8H,9-10H2
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2458
|
prazepam
|
7-chloro-1-(cyclopropylmethyl)-5-phenyl-3h-1,4-benzodiazepin-2-one
|
O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1
| 4,890
| null | 1
|
InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2459
|
iclazepam
|
7-chloro-1-[2-(cyclopropylmethoxy)ethyl]-5-phenyl-3h-1,4-benzodiazepin-2-one
|
O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CCOCC1CC1
| 68,777
| null | 1
|
InChI=1S/C21H21ClN2O2/c22-17-8-9-19-18(12-17)21(16-4-2-1-3-5-16)23-13-20(25)24(19)10-11-26-14-15-6-7-15/h1-5,8-9,12,15H,6-7,10-11,13-14H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2460
|
delorazepam
|
7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
|
O=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1
| 17,925
| null | 1
|
InChI=1S/C15H10Cl2N2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2461
|
clonazepam
|
5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
|
O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
| 2,802
| null | 1
|
InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)
| -1
|
R1|R7|R13|R19|R6|R14|R15|R24|R26|R27|R27|R27|R27|R29|R30|R30|R34|R36|R37|
|
training
| null | 1
| 2,208
|
B3DB_classification_2462
|
proflazepam
|
7-chloro-1-(2,3-dihydroxypropyl)-5-(2-fluorophenyl)-3h-1,4-benzodiazepin-2-one
|
O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1CC(O)CO
| 3,050,433
| null | 1
|
InChI=1S/C18H16ClFN2O3/c19-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)20)21-8-17(25)22(16)9-12(24)10-23/h1-7,12,23-24H,8-10H2
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2463
|
flutoprazepam
|
7-chloro-1-(cyclopropylmethyl)-5-(2-fluorophenyl)-3h-1,4-benzodiazepin-2-one
|
O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1CC1CC1
| 3,400
| null | 1
|
InChI=1S/C19H16ClFN2O/c20-13-7-8-17-15(9-13)19(14-3-1-2-4-16(14)21)22-10-18(24)23(17)11-12-5-6-12/h1-4,7-9,12H,5-6,10-11H2
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2464
|
bromazepam
|
7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one
|
O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1
| 2,441
| null | 1
|
InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R27|R30|R30|R34|R37|R50|
|
training
| null | 1
| 2,208
|
B3DB_classification_2465
|
reclazepam
|
2-[7-chloro-5-(2-chlorophenyl)-2,3-dihydro-1,4-benzodiazepin-1-yl]-1,3-oxazol-4-one
|
O=C1COC(N2CCN=C(c3ccccc3Cl)c3cc(Cl)ccc32)=N1
| 3,052,777
| null | 1
|
InChI=1S/C18H13Cl2N3O2/c19-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)20)21-7-8-23(15)18-22-16(24)10-25-18/h1-6,9H,7-8,10H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2466
|
spiclomazine
|
8-[3-(2-chlorophenothiazin-10-yl)propyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one;hydron;chloride
|
O=C1CSC2(CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)N1
| 65,714
| null | 1
|
InChI=1S/C22H24ClN3OS2/c23-16-6-7-20-18(14-16)26(17-4-1-2-5-19(17)29-20)11-3-10-25-12-8-22(9-13-25)24-21(27)15-28-22/h1-2,4-7,14H,3,8-13,15H2,(H,24,27)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2470
|
linopirdine
|
1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-2-one
|
O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1
| 3,932
| null | 1
|
InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2472
|
prazitone
|
5-phenyl-5-(piperidin-2-ylmethyl)-1,3-diazinane-2,4,6-trione
|
O=C1NC(=O)C(CC2CCCCN2)(c2ccccc2)C(=O)N1
| 3,050,417
| null | 1
|
InChI=1S/C16H19N3O3/c20-13-16(11-6-2-1-3-7-11,14(21)19-15(22)18-13)10-12-8-4-5-9-17-12/h1-3,6-7,12,17H,4-5,8-10H2,(H2,18,19,20,21,22)
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2473
|
tetrantoin
|
spiro[2,4-dihydro-1h-naphthalene-3,5'-imidazolidine]-2',4'-dione
|
O=C1NC(=O)C2(CCc3ccccc3C2)N1
| 71,726
| null | 1
|
InChI=1S/C12H12N2O2/c15-10-12(14-11(16)13-10)6-5-8-3-1-2-4-9(8)7-12/h1-4H,5-7H2,(H2,13,14,15,16)
| -1
|
R1|R13|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2477
|
fosphenytoin
|
(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)methyl dihydrogen phosphate
|
O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O
| 56,339
| null | 1
|
InChI=1S/C16H15N2O6P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23)
| -1
|
R1|R13|R6|R15|R23|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2478
|
mosapramine
|
1'-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]spiro[1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-3,4'-piperidine]-2-one
|
O=C1NC2CCCCN2C12CCN(CCCN1c3ccccc3CCc3ccc(Cl)cc31)CC2
| 4,257
| null | 1
|
InChI=1S/C28H35ClN4O/c29-23-12-11-22-10-9-21-6-1-2-7-24(21)32(25(22)20-23)16-5-15-31-18-13-28(14-19-31)27(34)30-26-8-3-4-17-33(26)28/h1-2,6-7,11-12,20,26H,3-5,8-10,13-19H2,(H,30,34)
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2480
|
schembl11222377
|
1-[1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]piperidin-4-yl]imidazolidin-2-one
|
O=C1NCCN1C1CCN(CCC2COc3ccccc3O2)CC1
| 12,850,587
| null | 1
|
InChI=1S/C18H25N3O3/c22-18-19-8-12-21(18)14-5-9-20(10-6-14)11-7-15-13-23-16-3-1-2-4-17(16)24-15/h1-4,14-15H,5-13H2,(H,19,22)
| -1
|
R1|R19|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2481
|
sertindole
|
1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]imidazolidin-2-one
|
O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
| 60,149
| null | 1
|
InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|R37|R50|
|
training
| null | 1
| 2,208
|
B3DB_classification_2483
|
spiroxatrine
|
8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
|
O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccccc3O1)CC2
| 5,268
| null | 1
|
InChI=1S/C22H25N3O3/c26-21-22(25(16-23-21)17-6-2-1-3-7-17)10-12-24(13-11-22)14-18-15-27-19-8-4-5-9-20(19)28-18/h1-9,18H,10-16H2,(H,23,26)
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2484
|
fluspirilene
|
8-[4,4-bis(4-fluorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
|
O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
| 3,396
| null | 1
|
InChI=1S/C29H31F2N3O/c30-24-12-8-22(9-13-24)27(23-10-14-25(31)15-11-23)7-4-18-33-19-16-29(17-20-33)28(35)32-21-34(29)26-5-2-1-3-6-26/h1-3,5-6,8-15,27H,4,7,16-21H2,(H,32,35)
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2485
|
spiramide
|
8-[3-(4-fluorophenoxy)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
|
O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2
| 68,186
| null | 1
|
InChI=1S/C22H26FN3O2/c23-18-7-9-20(10-8-18)28-16-4-13-25-14-11-22(12-15-25)21(27)24-17-26(22)19-5-2-1-3-6-19/h1-3,5-10H,4,11-17H2,(H,24,27)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
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