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_344
|
cyclobarbital
|
5-(cyclohexen-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione
|
CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O
| 5,838
| -0.3
| 1
|
InChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)
| null |
R25|R2|R2|R27|R46|
|
training
| null | 1
| 2,208
|
B3DB_classification_352
|
ethosuximide
|
3-ethyl-3-methylpyrrolidine-2,5-dione
|
CCC1(C)CC(=O)NC1=O
| 3,291
| -0.3
| 1
|
InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)
| null |
R2|R2|R25|R27|R46|R18|R26|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_354
|
59468-85-8
|
8-chloro-6-(2-fluorophenyl)-1-methyl-4h-imidazo[1,5-a][1,4]benzodiazepin-4-ol
|
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2O
| 124,449
| -0.3
| 1
|
InChI=1S/C18H13ClFN3O/c1-10-21-9-16-18(24)22-17(12-4-2-3-5-14(12)20)13-8-11(19)6-7-15(13)23(10)16/h2-9,18,24H,1H3
| null |
R5|R11|R12|R18|R26|R27|R36|R39|R43|R8|R21|R27|R40|R3|R4|R38|R41|R47|R44|
|
training
|
Actylsalicylic Acid?
| 1
| 2,208
|
B3DB_classification_355
|
theobromine (3,7-dimethylxanthine)
|
3,7-dimethylpurine-2,6-dione
|
Cn1cnc2c1c(=O)[nH]c(=O)n2C
| 5,429
| -0.3
| 1
|
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
| null |
R3|R5|R25|R38|R41|R46|R47|R2|R2|R27|R40|R4|R21|R27|R8|R11|R12|R20|R36|R39|R43|
|
training
| null | 1
| 2,208
|
B3DB_classification_359
|
loratadine
|
ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
|
CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
| 3,957
| -0.3
| 1
|
InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
| null |
R27|R18|R26|R47|
|
training
| null | 1
| 2,208
|
B3DB_classification_365
|
sotalol
|
n-[4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide
|
CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
| 5,253
| -0.28
| 1
|
InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3
| null |
R2|R2|R4|R8|R21|R25|R27|R27|R43|R46|R47|R50|R40|R42|
|
training
| null | 1
| 2,208
|
B3DB_classification_377
|
i-1
| null |
CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3csc(I)c3)CC2)C1=O
| null | -0.25
| 1
|
InChI=1S/C22H26IN3O2S/c1-24-16-26(18-6-3-2-4-7-18)22(21(24)28)9-12-25(13-10-22)11-5-8-19(27)17-14-20(23)29-15-17/h2-4,6-7,14-15H,5,8-13,16H2,1H3
| null |
R3|R38|R25|R41|R40|R2|R2|R27|R43|R46|R47|
|
training
| null | 1
| 2,208
|
B3DB_classification_378
|
loperamide
| null |
CN(C)C(=O)C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
| null | -0.25
| 1
|
InChI=1S/C30H35ClN2O2/c1-32(2)28(34)30(25-10-5-3-6-11-25,26-12-7-4-8-13-26)18-9-21-33-22-19-29(35,20-23-33)24-14-16-27(31)17-15-24/h3-8,10-17,35H,9,18-23H2,1-2H3
| null |
R18|R26|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_379
|
8-[4-(5-(123i)iodanylthiophen-2-yl)-4-oxobutyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
|
8-[4-(5-(123i)iodanylthiophen-2-yl)-4-oxobutyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
|
CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(I)s3)CC2)C1=O
| 10,098,275
| -0.25
| 1
|
InChI=1S/C22H26IN3O2S/c1-24-16-26(17-6-3-2-4-7-17)22(21(24)28)11-14-25(15-12-22)13-5-8-18(27)19-9-10-20(23)29-19/h2-4,6-7,9-10H,5,8,11-16H2,1H3
| null |
R8|
|
training
| null | 1
| 2,208
|
B3DB_classification_382
|
benzamide
|
benzamide
|
NC(=O)c1ccccc1
| 2,331
| -0.24
| 1
|
InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
| null |
R11|
|
training
| null | 1
| 2,208
|
B3DB_classification_383
|
bbcpd21
|
n-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]benzamide
|
O=C(NCCCOc1cccc(CN2CCCCC2)c1)c1ccccc1
| 10,498,206
| -0.24
| 1
|
InChI=1S/C22H28N2O2/c25-22(20-10-3-1-4-11-20)23-13-8-16-26-21-12-7-9-19(17-21)18-24-14-5-2-6-15-24/h1,3-4,7,9-12,17H,2,5-6,8,13-16,18H2,(H,23,25)
| null |
R3|R3|R12|R18|R25|R26|R27|R35|R36|R38|R41|R43|R46|R47|R48|R49|R49|R4|R2|R2|R8|R27|R40|
|
training
| null | 1
| 2,208
|
B3DB_classification_384
|
1-(3-fluoropropyl)-2-nitroimidazole (fpn)
|
1-(3-fluoropropyl)-2-nitroimidazole
|
O=[N+]([O-])c1nccn1CCCF
| 10,352,163
| -0.24
| 1
|
InChI=1S/C6H8FN3O2/c7-2-1-4-9-5-3-8-6(9)10(11)12/h3,5H,1-2,4H2
| null |
R3|R21|R25|R27|R38|R41|R43|R46|R47|R2|R2|R8|R27|R40|
|
training
| null | 1
| 2,208
|
B3DB_classification_386
|
alprenolol
|
1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
|
C=CCc1ccccc1OCC(O)CNC(C)C
| 2,119
| -0.23
| 1
|
InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3
| null |
R2|R2|R8|R21|R25|R27|R27|R43|R46|R47|R4|R40|
|
training
| null | 1
| 2,208
|
B3DB_classification_388
|
allobarbital
|
5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione
|
C=CCC1(CC=C)C(=O)NC(=O)NC1=O
| 5,842
| -0.22
| 1
|
InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)
| null |
R2|R2|R25|R27|R46|
|
training
| null | 1
| 2,208
|
B3DB_classification_390
|
ticalopride
|
4-amino-5-chloro-2-methoxy-n-(3-methoxypiperidin-4-yl)benzamide
|
COc1cc(N)c(Cl)cc1C(=O)NC1CCNCC1OC
| 3,019,427
| -0.22
| 1
|
InChI=1S/C14H20ClN3O3/c1-20-12-6-10(16)9(15)5-8(12)14(19)18-11-3-4-17-7-13(11)21-2/h5-6,11,13,17H,3-4,7,16H2,1-2H3,(H,18,19)
| null |
R2|R2|R25|R27|R46|
|
training
| null | 1
| 2,208
|
B3DB_classification_391
|
ticalopride
|
4-amino-5-chloro-2-methoxy-n-[(3s,4r)-3-methoxypiperidin-4-yl]benzamide
|
COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCNC[C@@H]1OC
| 216,236
| -0.22
| 1
|
InChI=1S/C14H20ClN3O3/c1-20-12-6-10(16)9(15)5-8(12)14(19)18-11-3-4-17-7-13(11)21-2/h5-6,11,13,17H,3-4,7,16H2,1-2H3,(H,18,19)/t11-,13+/m1/s1
| null |
R47|
|
training
| null | 1
| 2,208
|
B3DB_classification_400
|
glycerol
|
propane-1,2,3-triol
|
OCC(O)CO
| 753
| -0.21
| 1
|
InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
| null |
R47|
|
training
| null | 1
| 2,208
|
B3DB_classification_401
|
valproate
|
2-propylpentanoic acid
|
CCCC(CCC)C(=O)O
| 3,121
| -0.2
| 1
|
InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
| null |
R41|R3|R38|R47|R4|R8|R21|R27|R2|R2|R27|R11|R12|R17|R18|R25|R26|R27|R35|R36|R39|R43|R46|R48|R49|R49|R5|
|
training
| null | 1
| 2,208
|
B3DB_classification_404
|
5-methyl-5-ethyl barbituric acid (nsc 30403)
|
5-ethyl-5-methyl-1,3-diazinane-2,4,6-trione
|
CCC1(C)C(=O)NC(=O)NC1=O
| 95,705
| -0.2
| 1
|
InChI=1S/C7H10N2O3/c1-3-7(2)4(10)8-6(12)9-5(7)11/h3H2,1-2H3,(H2,8,9,10,11,12)
| null |
R25|R41|R3|R38|R2|R2|R8|R21|R27|R27|R43|R46|R47|R40|
|
training
| null | 1
| 2,208
|
B3DB_classification_406
|
trazodone
|
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
|
O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
| 5,533
| -0.2
| 1
|
InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2
| null |
R18|R26|R27|R25|R42|
|
training
| null | 1
| 2,208
|
B3DB_classification_407
|
ibuprofen
|
2-[4-(2-methylpropyl)phenyl]propanoic acid
|
CC(C)Cc1ccc(C(C)C(=O)O)cc1
| 3,672
| -0.2
| 1
|
InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
| null |
R5|R2|R2|R8|R27|R40|R3|R11|R12|R17|R18|R21|R25|R26|R27|R27|R31|R35|R36|R38|R41|R43|R46|R47|R49|R49|R50|R4|R42|
|
training
| null | 1
| 2,208
|
B3DB_classification_408
|
ethanol
|
ethanol
|
CCO
| 702
| -0.2
| 1
|
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
| null |
R5|R2|R2|R8|R11|R12|R17|R18|R21|R22|R25|R26|R27|R27|R32|R33|R35|R36|R39|R43|R46|R48|R49|R40|R3|R38|R41|R47|R44|
|
training
| null | 1
| 2,208
|
B3DB_classification_411
|
phenelzine
|
2-phenylethylhydrazine
|
NNCCc1ccccc1
| 3,675
| -0.2
| 1
|
InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2
| null |
R25|
|
training
| null | 1
| 2,208
|
B3DB_classification_416
|
chembl3527030
|
n'-ethyl-2-phenylpropanediamide
|
CCNC(=O)C(C(N)=O)c1ccccc1
| 118,753,220
| -0.19
| 1
|
InChI=1S/C11H14N2O2/c1-2-13-11(15)9(10(12)14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H2,12,14)(H,13,15)
| null |
R2|R2|R25|R27|R46|
|
training
| null | 1
| 2,208
|
B3DB_classification_417
|
felbamate
|
(3-carbamoyloxy-2-phenylpropyl) carbamate
|
NC(=O)OCC(COC(N)=O)c1ccccc1
| 3,331
| -0.19
| 1
|
InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)
| null |
R18|R26|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_418
|
(r)-(-)-ibuprofen
|
(2r)-2-[4-(2-methylpropyl)phenyl]propanoic acid
|
CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1
| 114,864
| -0.18
| 1
|
InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1
| null |
R48|
|
training
| null | 1
| 2,208
|
B3DB_classification_420
|
carisoprodol
|
[2-(carbamoyloxymethyl)-2-methylpentyl] n-methylcarbamate
|
CCCC(C)(COC(N)=O)COC(=O)NC
| 117,196
| -0.18
| 1
|
InChI=1S/C10H20N2O4/c1-4-5-10(2,6-15-8(11)13)7-16-9(14)12-3/h4-7H2,1-3H3,(H2,11,13)(H,12,14)
| null |
R18|R26|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_425
|
2-methylpropan-1-ol
|
2-methylpropan-1-ol
|
CC(C)CO
| 6,560
| -0.17
| 1
|
InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3
| null |
R2|R2|R8|R11|R12|R17|R18|R21|R22|R25|R26|R27|R27|R32|R33|R36|R39|R43|R46|R48|R49|R40|R3|R38|R41|R47|R44|
|
training
| null | 1
| 2,208
|
B3DB_classification_426
|
dl-alanine
|
2-aminopropanoic acid
|
CC(N)C(=O)O
| 602
| -0.17
| 1
|
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)
| null |
R47|
|
training
| null | 1
| 2,208
|
B3DB_classification_431
|
1-(8-fluorooctyl)-2-nitroimidazole (fon)
|
1-(8-fluorooctyl)-2-nitroimidazole
|
O=[N+]([O-])c1nccn1CCCCCCCCF
| 10,377,120
| -0.17
| 1
|
InChI=1S/C11H18FN3O2/c12-7-5-3-1-2-4-6-9-14-10-8-13-11(14)15(16)17/h8,10H,1-7,9H2
| null |
R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47|
|
training
| null | 1
| 2,208
|
B3DB_classification_432
|
propan-1-ol
|
propan-1-ol
|
CCCO
| 1,031
| -0.16
| 1
|
InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
| null |
R11|R12|R12|R17|R18|R22|R25|R26|R27|R32|R33|R36|R48|R49|R2|R2|R8|R27|R21|R27|R43|R40|R41|R3|R38|R47|R44|
|
training
| null | 1
| 2,208
|
B3DB_classification_439
|
meprobamate
|
[2-(carbamoyloxymethyl)-2-methylpentyl] carbamate
|
CCCC(C)(COC(N)=O)COC(N)=O
| 4,064
| -0.15
| 1
|
InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)
| null |
R18|R26|R27|R2|R2|R20|R25|R27|R46|
|
training
| null | 1
| 2,208
|
B3DB_classification_440
|
propan-2-one (acetone)
|
propan-2-one
|
CC(C)=O
| 180
| -0.15
| 1
|
InChI=1S/C3H6O/c1-3(2)4/h1-2H3
| null |
R3|R38|R41|R47|R40|R2|R2|R8|R27|R11|R12|R17|R21|R22|R25|R27|R32|R33|R35|R36|R39|R43|R46|R48|R49|R44|
|
training
| null | 1
| 2,208
|
B3DB_classification_441
|
minokine, mw01-2-069srm
|
3-phenyl-4-pyridin-4-yl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazine
|
c1ccc(-c2nnc(N3CCN(c4ncccn4)CC3)cc2-c2ccncc2)cc1
| 24,743,826
| -0.15
| 1
|
InChI=1S/C23H21N7/c1-2-5-19(6-3-1)22-20(18-7-11-24-12-8-18)17-21(27-28-22)29-13-15-30(16-14-29)23-25-9-4-10-26-23/h1-12,17H,13-16H2
| null |
R27|R18|R26|
|
training
| null | 1
| 2,208
|
B3DB_classification_442
|
acebutolol
|
n-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide
|
CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
| 1,978
| -0.15
| 1
|
InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
| null |
R2|R2|R8|R27|R40|R21|R25|R27|R43|R46|R47|R4|R42|
|
training
| null | 1
| 2,208
|
B3DB_classification_447
|
u 88703
|
2-piperazin-1-yl-n-propan-2-ylpyridin-3-amine
|
CC(C)Nc1cccnc1N1CCNCC1
| 10,013,750
| -0.14
| 1
|
InChI=1S/C12H20N4/c1-10(2)15-11-4-3-5-14-12(11)16-8-6-13-7-9-16/h3-5,10,13,15H,6-9H2,1-2H3
| null |
R18|R26|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_448
|
barbital
|
5,5-diethyl-1,3-diazinane-2,4,6-trione
|
CCC1(CC)C(=O)NC(=O)NC1=O
| 2,294
| -0.14
| 1
|
InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)
| null |
R2|R2|R8|R21|R27|R27|R27|R43|R46|R47|R40|R18|R25|R26|R41|R3|R38|R42|
|
training
| null | 1
| 2,208
|
B3DB_classification_450
|
1,2-dichloroethane
|
1,2-dichloroethane
|
ClCCCl
| 11
| -0.14
| 1
|
InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2
| null |
R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47|
|
training
| null | 1
| 2,208
|
B3DB_classification_452
|
mchr antagonist 8
|
6-chloro-4-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]amino]chromen-2-one
|
O=c1cc(NC2CCN(Cc3ccc4c(c3)CCO4)CC2)c2cc(Cl)ccc2o1
| 11,531,660
| -0.14
| 1
|
InChI=1S/C23H23ClN2O3/c24-17-2-4-22-19(12-17)20(13-23(27)29-22)25-18-5-8-26(9-6-18)14-15-1-3-21-16(11-15)7-10-28-21/h1-4,11-13,18,25H,5-10,14H2
| null |
R2|R2|R25|R27|R46|
|
training
| null | 1
| 2,208
|
B3DB_classification_453
|
methyl acetate
|
methyl acetate
|
COC(C)=O
| 6,584
| -0.13
| 1
|
InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3
| null |
R3|R38|R25|R41|R40|R2|R2|R8|R21|R27|R27|R43|R46|R47|
|
training
| null | 1
| 2,208
|
B3DB_classification_455
| null | null |
CC(C)NCCCOc1cccc(CN2CCCCC2)c1
| null | -0.13
| 1
|
InChI=1S/C18H30N2O/c1-16(2)19-10-7-13-21-18-9-6-8-17(14-18)15-20-11-4-3-5-12-20/h6,8-9,14,16,19H,3-5,7,10-13,15H2,1-2H3
| null |
R43|
|
training
| null | 1
| 2,208
|
B3DB_classification_457
|
phenobarbital
|
5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
|
CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
| 4,763
| -0.12
| 1
|
InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
| null |
R20|R2|R2|R25|R27|R46|
|
training
| null | 1
| 2,208
|
B3DB_classification_458
|
bisphenol a
|
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
|
CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
| 6,623
| -0.12
| 1
|
InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
| null |
R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R47|
|
training
| null | 1
| 2,208
|
B3DB_classification_459
|
9h-xanthene-9-carboxamide, n-[2-(1-methylethyl)-2h-tetrazol-5-yl]-
|
n-(2-propan-2-yltetrazol-5-yl)-9h-xanthene-9-carboxamide
|
CC(C)n1nnc(NC(=O)C2c3ccccc3Oc3ccccc32)n1
| 9,862,542
| -0.12
| 1
|
InChI=1S/C18H17N5O2/c1-11(2)23-21-18(20-22-23)19-17(24)16-12-7-3-5-9-14(12)25-15-10-6-4-8-13(15)16/h3-11,16H,1-2H3,(H,19,21,24)
| null |
R47|
|
training
| null | 1
| 2,208
|
B3DB_classification_462
| null | null |
CN(C)C1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)CC1
| null | -0.11
| 1
|
InChI=1S/C27H32N4O/c1-30(2)24-14-16-31(17-15-24)19-20-8-10-22(11-9-20)27(32)29-26-18-23(12-13-25(26)28)21-6-4-3-5-7-21/h3-13,18,24H,14-17,19,28H2,1-2H3,(H,29,32)
| null |
R47|
|
training
| null | 1
| 2,208
|
B3DB_classification_464
|
phenytoin
|
5,5-diphenylimidazolidine-2,4-dione
|
O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
| 1,775
| -0.1
| 1
|
InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)
| null |
R18|R26|R27|R3|R25|R38|R41|R46|R40|R50|R27|R2|R2|R8|R21|R27|R3|R11|R12|R35|R36|R39|R43|R47|R5|R44|
|
training
| null | 1
| 2,208
|
B3DB_classification_465
|
thiopental (thiopentone)
|
5-ethyl-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
|
CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
| 3,000,715
| -0.1
| 1
|
InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
| null |
R4|R40|R8|R21|R27|R2|R2|R27|R3|R47|R38|R41|R3|R12|R18|R25|R26|R27|R35|R36|R39|R43|R46|R5|
|
training
| null | 1
| 2,208
|
B3DB_classification_466
|
antipyrine ok
|
1,5-dimethyl-2-phenylpyrazol-3-one
|
Cc1cc(=O)n(-c2ccccc2)n1C
| 2,206
| -0.1
| 1
|
InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
| null |
R3|R38|R41|R40|R8|R21|R27|R2|R2|R27|R3|R3|R5|R11|R17|R18|R26|R27|R46|R47|R48|R12|R25|R35|R36|R39|R43|R49|R49|R44|R42|
|
training
| null | 1
| 2,208
|
B3DB_classification_467
|
2-propanol (isopropanol)
|
propan-2-ol
|
CC(C)O
| 3,776
| -0.1
| 1
|
InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
| null |
R5|R39|R2|R2|R8|R27|R11|R12|R12|R17|R18|R21|R22|R25|R26|R27|R27|R32|R33|R36|R43|R46|R48|R49|R40|R3|R38|R41|R47|R44|
|
training
| null | 1
| 2,208
|
B3DB_classification_468
|
2-butanone
|
butan-2-one
|
CCC(C)=O
| 6,569
| -0.1
| 1
|
InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3
| null |
R3|R38|R41|R47|R40|R5|R11|R12|R17|R22|R25|R32|R33|R35|R36|R39|R43|R46|R48|R49|R2|R2|R27|R8|R21|R27|R44|R44|
|
training
| null | 1
| 2,208
|
B3DB_classification_469
|
pindolol
|
1-(1h-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
|
CC(C)NCC(O)COc1cccc2[nH]ccc12
| 4,828
| -0.1
| 1
|
InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3
| null |
R3|R18|R26|R27|R47|R2|R2|R8|R21|R27|R27|R43|R46|R40|R25|R38|R41|R3|R42|
|
training
| null | 1
| 2,208
|
B3DB_classification_470
|
carbamazepine
|
benzo[b][1]benzazepine-11-carboxamide
|
NC(=O)N1c2ccccc2C=Cc2ccccc21
| 2,554
| -0.1
| 1
|
InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
| null |
R11|R12|R25|R46|R48|R18|R26|R27|R20|R27|R2|R2|R40|R50|R21|R27|R8|R3|R5|R11|R36|R38|R39|R41|R43|R47|R49|R49|R44|
|
training
| null | 1
| 2,208
|
B3DB_classification_471
|
151-83-7
|
5-hex-3-yn-2-yl-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
|
C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O
| 9,034
| -0.1
| 1
|
InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)
| null |
R5|R8|R21|R27|R2|R2|R27|R3|R4|R11|R12|R20|R25|R35|R36|R38|R39|R41|R43|R46|R47|R40|R44|
|
training
| null | 1
| 2,208
|
B3DB_classification_475
|
prucalopride
|
4-amino-5-chloro-n-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
|
COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1
| 3,052,762
| -0.1
| 1
|
InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23)
| null |
R2|R2|R25|R27|R46|R47|
|
training
| null | 1
| 2,208
|
B3DB_classification_477
|
iodoantipyrine
|
4-iodo-1,5-dimethyl-2-phenylpyrazol-3-one
|
Cc1c(I)c(=O)n(-c2ccccc2)n1C
| 8,522
| -0.1
| 1
|
InChI=1S/C11H11IN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3
| null |
R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47|
|
training
| null | 1
| 2,208
|
B3DB_classification_481
|
58-08-2
|
1,3,7-trimethylpurine-2,6-dione
|
Cn1c(=O)c2c(ncn2C)n(C)c1=O
| 2,519
| -0.1
| 1
|
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
| null |
R5|R3|R11|R17|R46|R47|R48|R12|R25|R36|R49|R49|R27|R43|R2|R2|R21|R27|R8|R50|R40|R18|R26|R27|R4|R38|R41|R3|R44|
|
training
| null | 1
| 2,208
|
B3DB_classification_483
|
59468-90-5
|
[8-chloro-6-(2-fluorophenyl)-4h-imidazo[1,5-a][1,4]benzodiazepin-1-yl]methanol
|
OCc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
| 107,917
| -0.1
| 1
|
InChI=1S/C18H13ClFN3O/c19-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)20)22-9-12-8-21-17(10-24)23(12)16/h1-8,24H,9-10H2
| null |
R5|R21|R27|R2|R2|R8|R27|R3|R4|R11|R18|R26|R27|R36|R38|R39|R40|R41|R43|R47|R44|
|
training
| null | 1
| 2,208
|
B3DB_classification_489
|
s121
| null |
Cn1nc(CC(=O)NC2CC[N+]3(C)CCCC2C3)c2ccccc21
| null | -0.08
| 1
|
InChI=1S/C19H26N4O/c1-22-18-8-4-3-7-15(18)17(21-22)12-19(24)20-16-9-11-23(2)10-5-6-14(16)13-23/h3-4,7-8,14,16H,5-6,9-13H2,1-2H3/p+1
| null |
R45|
|
training
| null | 1
| 2,208
|
B3DB_classification_492
|
1-hydroxymidazolam
|
8-chloro-6-(2-fluorophenyl)-1-methyl-2,4-dihydroimidazo[1,5-a][1,4]benzodiazepin-1-ol
|
CC1(O)NC=C2CN=C(c3ccccc3F)c3cc(Cl)ccc3N21
| 14,205,604
| -0.07
| 1
|
InChI=1S/C18H15ClFN3O/c1-18(24)22-10-12-9-21-17(13-4-2-3-5-15(13)20)14-8-11(19)6-7-16(14)23(12)18/h2-8,10,22,24H,9H2,1H3
| null |
R2|R2|R12|R25|R27|R35|R46|R47|
|
training
| null | 1
| 2,208
|
B3DB_classification_493
|
primidone
|
5-ethyl-5-phenyl-1,3-diazinane-4,6-dione
|
CCC1(c2ccccc2)C(=O)NCNC1=O
| 4,909
| -0.07
| 1
|
InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)
| null |
R2|R2|R8|R12|R20|R21|R25|R27|R27|R35|R39|R40|R43|R46|R47|
|
training
| null | 1
| 2,208
|
B3DB_classification_499
|
5-allyl-1-methyl-5-(1-methylpentyl)barbituric acid
|
5-hexan-2-yl-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
|
C=CCC1(C(C)CCCC)C(=O)NC(=O)N(C)C1=O
| 48,557
| -0.06
| 1
|
InChI=1S/C14H22N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,7-9H2,1,3-4H3,(H,15,17,19)
| null |
R18|R26|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_500
|
l-hyoscyamine
|
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
|
CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
| 3,661
| -0.06
| 1
|
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
| null |
R12|R25|R27|R35|R43|R46|R47|R2|R2|R27|R40|
|
training
| null | 1
| 2,208
|
B3DB_classification_501
|
atropine
|
[(1s,5r)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
|
CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2
| 174,174
| -0.06
| 1
|
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16?
| null |
R21|R39|R50|R8|R44|
|
training
| null | 1
| 2,208
|
B3DB_classification_504
|
ethenzamide
|
2-ethoxybenzamide
|
CCOc1ccccc1C(N)=O
| 3,282
| -0.05
| 1
|
InChI=1S/C9H11NO2/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H2,10,11)
| null |
R8|R21|R27|R43|R46|R47|R27|R2|R2|R25|R40|R41|R3|R38|
|
training
| null | 1
| 2,208
|
B3DB_classification_505
|
56924-65-3
|
4-(18f)fluoranyl-1,5-dimethyl-2-phenylpyrazol-3-one
|
Cc1c(F)c(=O)n(-c2ccccc2)n1C
| 12,718,749
| -0.05
| 1
|
InChI=1S/C11H11FN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3
| null |
R8|R2|R2|R27|R40|R3|R25|R38|R41|R46|
|
training
| null | 1
| 2,208
|
B3DB_classification_506
|
4-fluoroantipyrine
|
2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one
|
Cc1cc(=O)n(-c2ccc(F)cc2)n1C
| 94,957
| -0.05
| 1
|
InChI=1S/C11H11FN2O/c1-8-7-11(15)14(13(8)2)10-5-3-9(12)4-6-10/h3-7H,1-2H3
| null |
R2|R2|R8|R27|R21|R27|R43|R47|
|
training
| null | 1
| 2,208
|
B3DB_classification_511
| null | null |
CNCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1
| null | -0.05
| 1
|
InChI=1S/C21H21N3O/c1-23-14-15-7-9-17(10-8-15)21(25)24-20-13-18(11-12-19(20)22)16-5-3-2-4-6-16/h2-13,23H,14,22H2,1H3,(H,24,25)
| null |
R47|
|
training
| null | 1
| 2,208
|
B3DB_classification_516
|
levetiracetam
|
(2s)-2-(2-oxopyrrolidin-1-yl)butanamide
|
CC[C@@H](C(N)=O)N1CCCC1=O
| 5,284,583
| -0.04
| 1
|
InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1
| null |
R20|R2|R2|R25|R27|R46|
|
training
| null | 1
| 2,208
|
B3DB_classification_518
|
ici 17148
|
2-(5-methyl-1,3-thiazol-2-yl)guanidine
|
Cc1cnc(N=C(N)N)s1
| 23,545,906
| -0.04
| 1
|
InChI=1S/C5H8N4S/c1-3-2-8-5(10-3)9-4(6)7/h2H,1H3,(H4,6,7,8,9)
| null |
R2|R2|R12|R25|R27|R46|
|
training
| null | 1
| 2,208
|
B3DB_classification_519
|
b-038, ici17148
|
2-(4-methyl-1,3-thiazol-2-yl)guanidine
|
Cc1csc(N=C(N)N)n1
| 2,776,666
| -0.04
| 1
|
InChI=1S/C5H8N4S/c1-3-2-10-5(8-3)9-4(6)7/h2H,1H3,(H4,6,7,8,9)
| null |
R3|R3|R18|R21|R26|R27|R27|R35|R36|R38|R41|R43|R47|R48|R49|R4|R2|R2|R8|R27|R40|
|
training
| null | 1
| 2,208
|
B3DB_classification_520
|
zaltidine
|
2-[4-(2-methyl-1h-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine
|
Cc1ncc(-c2csc(N=C(N)N)n2)[nH]1
| 56,051
| -0.04
| 1
|
InChI=1S/C8H10N6S/c1-4-11-2-5(12-4)6-3-15-8(13-6)14-7(9)10/h2-3H,1H3,(H,11,12)(H4,9,10,13,14)
| null |
R2|R2|R20|R25|R27|R46|
|
training
| null | 1
| 2,208
|
B3DB_classification_522
|
sesamol
|
1,3-benzodioxol-5-ol
|
Oc1ccc2c(c1)OCO2
| 68,289
| -0.04
| 1
|
InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2
| null |
R18|R26|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_524
| null | null |
CN1CCCC12CCN(Cc1ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc1)CC2
| null | -0.03
| 1
|
InChI=1S/C29H34N4O/c1-32-17-5-14-29(32)15-18-33(19-16-29)21-22-8-10-24(11-9-22)28(34)31-27-20-25(12-13-26(27)30)23-6-3-2-4-7-23/h2-4,6-13,20H,5,14-19,21,30H2,1H3,(H,31,34)
| null |
R47|
|
training
| null | 1
| 2,208
|
B3DB_classification_525
|
zinc13282290
|
(4r)-8-chloro-6-(2-fluorophenyl)-1-methyl-4h-imidazo[1,5-a][1,4]benzodiazepin-4-ol
|
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=N[C@@H]2O
| 25,745,047
| -0.03
| 1
|
InChI=1S/C18H13ClFN3O/c1-10-21-9-16-18(24)22-17(12-4-2-3-5-14(12)20)13-8-11(19)6-7-15(13)23(10)16/h2-9,18,24H,1H3/t18-/m1/s1
| null |
R2|R2|R25|R27|R46|
|
training
| null | 1
| 2,208
|
B3DB_classification_527
|
1-butanol
|
butan-1-ol
|
CCCCO
| 263
| -0.02
| 1
|
InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
| null |
R3|R38|R25|R41|R40|R2|R2|R8|R21|R27|R27|R43|R46|R47|
|
training
| null | 1
| 2,208
|
B3DB_classification_530
|
bbcpd22 (ranitidine analog) skb34 (propanol33npiperidinylmethylp henoxy)
|
3-[3-(piperidin-1-ylmethyl)phenoxy]propan-1-ol
|
OCCCOc1cccc(CN2CCCCC2)c1
| 10,444,765
| -0.02
| 1
|
InChI=1S/C15H23NO2/c17-10-5-11-18-15-7-4-6-14(12-15)13-16-8-2-1-3-9-16/h4,6-7,12,17H,1-3,5,8-11,13H2
| null |
R2|R2|R3|R3|R8|R12|R18|R21|R25|R26|R27|R27|R27|R35|R36|R38|R41|R43|R46|R47|R48|R49|R49|R4|R40|
|
training
| null | 1
| 2,208
|
B3DB_classification_534
|
2-pentanone
|
pentan-2-one
|
CCCC(C)=O
| 7,895
| -0.01
| 1
|
InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
| null |
R2|R2|R3|R21|R25|R27|R27|R38|R41|R43|R46|R47|R8|R40|
|
training
| null | 1
| 2,208
|
B3DB_classification_535
|
bpsp
|
1-(4-bromophenyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-3-propyl-1,3,8-triazaspiro[4.5]decan-4-one
|
CCCN1CN(c2ccc(Br)cc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
| 13,497,181
| -0.01
| 1
|
InChI=1S/C26H31BrFN3O2/c1-2-15-30-19-31(23-11-7-21(27)8-12-23)26(25(30)33)13-17-29(18-14-26)16-3-4-24(32)20-5-9-22(28)10-6-20/h5-12H,2-4,13-19H2,1H3
| null |
R2|R2|R3|R25|R27|R38|R41|R43|R47|R40|
|
training
| null | 1
| 2,208
|
B3DB_classification_536
|
chembl136942
|
3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
|
CCN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
| 13,497,176
| -0.01
| 1
|
InChI=1S/C25H30FN3O2/c1-2-28-19-29(22-7-4-3-5-8-22)25(24(28)31)14-17-27(18-15-25)16-6-9-23(30)20-10-12-21(26)13-11-20/h3-5,7-8,10-13H,2,6,9,14-19H2,1H3
| null |
R8|
|
training
| null | 1
| 2,208
|
B3DB_classification_537
|
atevirdine
|
[4-[3-(ethylamino)pyridin-2-yl]piperazin-1-yl]-(5-methoxy-1h-indol-2-yl)methanone
|
CCNc1cccnc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1
| 60,848
| -0.01
| 1
|
InChI=1S/C21H25N5O2/c1-3-22-18-5-4-8-23-20(18)25-9-11-26(12-10-25)21(27)19-14-15-13-16(28-2)6-7-17(15)24-19/h4-8,13-14,22,24H,3,9-12H2,1-2H3
| null |
R18|R26|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_538
|
fluoromisonidazole
|
1-fluoro-3-(2-nitroimidazol-1-yl)propan-2-ol
|
O=[N+]([O-])c1nccn1CC(O)CF
| 92,242
| -0.01
| 1
|
InChI=1S/C6H8FN3O3/c7-3-5(11)4-9-2-1-8-6(9)10(12)13/h1-2,5,11H,3-4H2
| null |
R2|R2|R21|R27|R27|R43|R47|R8|
|
training
| null | 1
| 2,208
|
B3DB_classification_539
|
misonidazole,fluoro
|
1-(fluoromethoxy)-3-(2-nitroimidazol-1-yl)propan-2-ol
|
O=[N+]([O-])c1nccn1CC(O)COCF
| 23,274,095
| -0.01
| 1
|
InChI=1S/C7H10FN3O4/c8-5-15-4-6(12)3-10-2-1-9-7(10)11(13)14/h1-2,6,12H,3-5H2
| null |
R2|R2|R2|R2|R3|R3|R8|R25|R27|R27|R38|R38|R41|R41|R43|R46|R47|R40|
|
training
| null | 1
| 2,208
|
B3DB_classification_541
|
risperidone
|
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
|
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
| 5,073
| 0
| 1
|
InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
| null |
R25|R46|R2|R2|R27|R3|R8|R12|R21|R27|R36|R38|R39|R41|R43|R47|R49|R50|R40|R5|R20|R42|R44|
|
training
| null | 1
| 2,208
|
B3DB_classification_543
|
alprazolam
|
8-chloro-1-methyl-6-phenyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
|
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
| 2,118
| 0
| 1
|
InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
| null |
R3|R4|R47|R5|R38|R41|R50|R40|R8|R21|R27|R31|R2|R2|R27|R3|R11|R17|R18|R26|R27|R39|R42|R46|R48|R12|R25|R35|R36|R43|R44|R49|R49|
|
training
| null | 1
| 2,208
|
B3DB_classification_548
|
leucine
|
2-amino-4-methylpentanoic acid
|
CC(C)CC(N)C(=O)O
| 857
| 0
| 1
|
InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
| null |
R47|
|
training
| null | 1
| 2,208
|
B3DB_classification_551
|
ethyl acetate
|
ethyl acetate
|
CCOC(C)=O
| 8,857
| 0
| 1
|
InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
| null |
R2|R2|R8|R21|R27|R27|R43|R46|R47|R40|R25|R41|R3|R38|
|
training
| null | 1
| 2,208
|
B3DB_classification_555
|
aminophenazone
|
4-(dimethylamino)-1,5-dimethyl-2-phenylpyrazol-3-one
|
Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
| 6,009
| 0
| 1
|
InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
| null |
R2|R2|R3|R5|R8|R11|R12|R21|R25|R27|R27|R35|R36|R38|R39|R40|R41|R43|R44|R44|R46|R47|
|
training
| null | 1
| 2,208
|
B3DB_classification_559
|
1,3-diphenylguanidine
|
1,2-diphenylguanidine
|
NC(=Nc1ccccc1)Nc1ccccc1
| 7,594
| 0
| 1
|
InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16)
| null |
R47|
|
training
| null | 1
| 2,208
|
B3DB_classification_560
|
citenamide
|
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxamide
|
NC(=O)C1c2ccccc2C=Cc2ccccc21
| 25,255
| 0
| 1
|
InChI=1S/C16H13NO/c17-16(18)15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-10,15H,(H2,17,18)
| null |
R2|R2|R8|R27|R48|
|
training
| null | 1
| 2,208
|
B3DB_classification_564
|
5-ethyl-5-heptyl-1,3-
diazinane-2,4,6-trione
|
5-ethyl-5-heptyl-1,3-diazinane-2,4,6-trione
|
CCCCCCCC1(CC)C(=O)NC(=O)NC1=O
| 43,473
| 0.02
| 1
|
InChI=1S/C13H22N2O3/c1-3-5-6-7-8-9-13(4-2)10(16)14-12(18)15-11(13)17/h3-9H2,1-2H3,(H2,14,15,16,17,18)
| null |
R25|R41|R3|R38|R40|R2|R2|R21|R27|R27|R43|R46|R47|
|
training
| null | 1
| 2,208
|
B3DB_classification_565
|
oxprenolol
|
1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-ol
|
C=CCOc1ccccc1OCC(O)CNC(C)C
| 4,631
| 0.02
| 1
|
InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3
| null |
R25|
|
training
| null | 1
| 2,208
|
B3DB_classification_572
|
1-butyl-3-phenylthiourea
|
1-butyl-3-phenylthiourea
|
CCCCNC(=S)Nc1ccccc1
| 3,034,183
| 0.03
| 1
|
InChI=1S/C11H16N2S/c1-2-3-9-12-11(14)13-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,12,13,14)
| null |
R2|R2|R20|R25|R27|R46|R11|
|
training
| null | 1
| 2,208
|
B3DB_classification_576
|
3-methyl-1-butanol (isopentanol)
|
3-methylbutan-1-ol
|
CC(C)CCO
| 31,260
| 0.04
| 1
|
InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
| null |
R25|R40|R2|R2|R27|R46|R47|
|
training
| null | 1
| 2,208
|
B3DB_classification_577
|
2-methyl-1-butanol
|
2-methylbutan-1-ol
|
CCC(C)CO
| 8,723
| 0.04
| 1
|
InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3
| null |
R41|R3|R38|R2|R2|R8|R27|R21|R25|R27|R43|R46|
|
training
| null | 1
| 2,208
|
B3DB_classification_578
|
hepp (beta-ethyl-beta-hydroxybenzenepropanamide) (3-hydroxy-3-phenylpentamide)
|
3-hydroxy-3-phenylpentanamide
|
CCC(O)(CC(N)=O)c1ccccc1
| 64,814
| 0.04
| 1
|
InChI=1S/C11H15NO2/c1-2-11(14,8-10(12)13)9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3,(H2,12,13)
| null |
R2|R2|R8|R27|R40|R3|R21|R25|R27|R38|R41|R43|R46|R47|
|
training
| null | 1
| 2,208
|
B3DB_classification_579
|
amobarbital
|
5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
|
CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
| 2,164
| 0.04
| 1
|
InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
| null |
R40|R3|R11|R12|R20|R25|R35|R36|R38|R39|R41|R43|R44|R46|R47|R2|R2|R27|R8|R21|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_581
|
5-ethyl-5-isopentyl-5,6-dihydropyrimidine-2,4(1h,3h)-dione
|
5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4-dione
|
CCC1(CCC(C)C)CNC(=O)NC1=O
| 101,047,238
| 0.04
| 1
|
InChI=1S/C11H20N2O2/c1-4-11(6-5-8(2)3)7-12-10(15)13-9(11)14/h8H,4-7H2,1-3H3,(H2,12,13,14,15)
| null |
R18|R26|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_585
|
procaine
|
2-(diethylamino)ethyl 4-aminobenzoate
|
CCN(CC)CCOC(=O)c1ccc(N)cc1
| 4,914
| 0.05
| 1
|
InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3
| null |
R3|R18|R21|R25|R26|R27|R27|R38|R41|R43|R46|R47|R2|R2|R8|R27|R40|
|
training
| null | 1
| 2,208
|
B3DB_classification_586
|
4-boronophenylalanine
|
(2s)-2-amino-3-(4-boronophenyl)propanoic acid
|
N[C@@H](Cc1ccc(B(O)O)cc1)C(=O)O
| 150,315
| 0.05
| 1
|
InChI=1S/C9H12BNO4/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14)15/h1-4,8,14-15H,5,11H2,(H,12,13)/t8-/m0/s1
| null |
R20|
|
training
| null | 1
| 2,208
|
B3DB_classification_593
|
p-bromospiperone
|
1-(4-bromophenyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one
|
O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1ccc(F)cc1
| 156,386
| 0.07
| 1
|
InChI=1S/C23H25BrFN3O2/c24-18-5-9-20(10-6-18)28-16-26-22(30)23(28)11-14-27(15-12-23)13-1-2-21(29)17-3-7-19(25)8-4-17/h3-10H,1-2,11-16H2,(H,26,30)
| null |
R2|R2|R3|R8|R21|R25|R27|R27|R38|R41|R43|R47|R40|
|
training
| null | 1
| 2,208
|
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