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_2486
|
doxenitoin
|
5,5-diphenylimidazolidin-4-one
|
O=C1NCNC1(c1ccccc1)c1ccccc1
| 18,622
| null | 1
|
InChI=1S/C15H14N2O/c18-14-15(17-11-16-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,17H,11H2,(H,16,18)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2488
|
lopirazepam
|
7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydropyrido[3,2-e][1,4]diazepin-2-one
|
O=C1Nc2ccc(Cl)nc2C(c2ccccc2Cl)=NC1O
| 68,672
| null | 1
|
InChI=1S/C14H9Cl2N3O2/c15-8-4-2-1-3-7(8)11-12-9(5-6-10(16)18-12)17-13(20)14(21)19-11/h1-6,14,21H,(H,17,20)
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2490
|
furomazine
|
3-[1-[3-(2-chlorophenothiazin-10-yl)propyl]-4-hydroxypiperidin-4-yl]oxolan-2-one
|
O=C1OCCC1C1(O)CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
| 219,083
| null | 1
|
InChI=1S/C24H27ClN2O3S/c25-17-6-7-22-20(16-17)27(19-4-1-2-5-21(19)31-22)12-3-11-26-13-9-24(29,10-14-26)18-8-15-30-23(18)28/h1-2,4-7,16,18,29H,3,8-15H2
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2499
|
axamozide
|
6-chloro-3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-1h-benzimidazol-2-one
|
O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CC2COc3ccccc3O2)CC1
| 170,359
| null | 1
|
InChI=1S/C21H22ClN3O3/c22-14-5-6-18-17(11-14)23-21(26)25(18)15-7-9-24(10-8-15)12-16-13-27-19-3-1-2-4-20(19)28-16/h1-6,11,15-16H,7-10,12-13H2,(H,23,26)
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2500
|
clopimozide
|
3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-6-chloro-1h-benzimidazol-2-one
|
O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
| 65,449
| null | 1
|
InChI=1S/C28H28ClF2N3O/c29-21-7-12-27-26(18-21)32-28(35)34(27)24-13-16-33(17-14-24)15-1-2-25(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24-25H,1-2,13-17H2,(H,32,35)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2502
|
cloperidone
|
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1h-quinazoline-2,4-dione
|
O=c1[nH]c2ccccc2c(=O)n1CCCN1CCN(c2cccc(Cl)c2)CC1
| 10,675
| null | 1
|
InChI=1S/C21H23ClN4O2/c22-16-5-3-6-17(15-16)25-13-11-24(12-14-25)9-4-10-26-20(27)18-7-1-2-8-19(18)23-21(26)28/h1-3,5-8,15H,4,9-14H2,(H,23,28)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2503
|
balaperidone
|
3-[2-[(1s,5r,6s)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1h-quinazoline-2,4-dione
|
O=c1[nH]c2ccccc2c(=O)n1CCN1C[C@H]2C[C@H](c3ccc(F)cc3)[C@H]2C1
| 184,841
| null | 1
|
InChI=1S/C22H22FN3O2/c23-16-7-5-14(6-8-16)18-11-15-12-25(13-19(15)18)9-10-26-21(27)17-3-1-2-4-20(17)24-22(26)28/h1-8,15,18-19H,9-13H2,(H,24,28)/t15-,18-,19+/m1/s1
| -1
|
R1|R6|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2504
|
maprotiline
|
3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1h-benzimidazol-2-one
|
O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
| 16,362
| null | 1
|
InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|R36|
|
training
| null | 1
| 2,208
|
B3DB_classification_2505
|
neflumozide
|
3-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-yl]-1h-benzimidazol-2-one
|
O=c1[nH]c2ccccc2n1C1CCN(CCCc2noc3cc(F)ccc23)CC1
| 55,463
| null | 1
|
InChI=1S/C22H23FN4O2/c23-15-7-8-17-18(25-29-21(17)14-15)5-3-11-26-12-9-16(10-13-26)27-20-6-2-1-4-19(20)24-22(27)28/h1-2,4,6-8,14,16H,3,5,9-13H2,(H,24,28)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2506
|
oxiperomide
|
3-[1-(2-phenoxyethyl)piperidin-4-yl]-1h-benzimidazol-2-one
|
O=c1[nH]c2ccccc2n1C1CCN(CCOc2ccccc2)CC1
| 68,634
| null | 1
|
InChI=1S/C20H23N3O2/c24-20-21-18-8-4-5-9-19(18)23(20)16-10-12-22(13-11-16)14-15-25-17-6-2-1-3-7-17/h1-9,16H,10-15H2,(H,21,24)
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2512
|
dicumarol
|
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one
|
O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
| 54,676,038
| null | 0
|
InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
| -1
|
R1|R13|R14|R23|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2515
|
flutroline
|
4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1h-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol
|
OC(CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1ccc(F)cc1
| 51,174
| null | 1
|
InChI=1S/C27H25F3N2O/c28-19-5-3-18(4-6-19)27(33)2-1-14-31-15-13-26-24(17-31)23-16-21(30)9-12-25(23)32(26)22-10-7-20(29)8-11-22/h3-12,16,27,33H,1-2,13-15,17H2
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2516
|
procyclidine hydrochloride
|
1-cyclohexyl-1-phenyl-3-pyrrolidin-1-ylpropan-1-ol
|
OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1
| 4,919
| null | 1
|
InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2
| -1
|
R1|R7|R13|R14|R15|R23|R26|R27|R29|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2521
|
cyprolidol
|
diphenyl-(2-pyridin-4-ylcyclopropyl)methanol
|
OC(c1ccccc1)(c1ccccc1)C1CC1c1ccncc1
| 23,287
| null | 1
|
InChI=1S/C21H19NO/c23-21(17-7-3-1-4-8-17,18-9-5-2-6-10-18)20-15-19(20)16-11-13-22-14-12-16/h1-14,19-20,23H,15H2
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2522
|
pipradrol
|
diphenyl(piperidin-2-yl)methanol
|
OC(c1ccccc1)(c1ccccc1)C1CCCCN1
| 10,083
| null | 1
|
InChI=1S/C18H21NO/c20-18(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-6,9-12,17,19-20H,7-8,13-14H2
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2523
|
azacyclonol
|
diphenyl(piperidin-4-yl)methanol
|
OC(c1ccccc1)(c1ccccc1)C1CCNCC1
| 15,723
| null | 1
|
InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2524
|
penfluridol
|
1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
|
OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
| 33,630
| null | 1
|
InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2531
|
piflutixol
|
2-[1-[(3e)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol
|
OCCC1CCN(CC/C=C2\c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1
| 5,477,380
| null | 1
|
InChI=1S/C24H25F4NOS/c25-18-4-5-20-19(2-1-10-29-11-7-16(8-12-29)9-13-30)21-14-17(24(26,27)28)3-6-22(21)31-23(20)15-18/h2-6,14-16,30H,1,7-13H2/b19-2+
| -1
|
R1|R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2532
|
xanthiol
|
3-[4-[3-(2-chloro-9h-thioxanthen-9-yl)propyl]piperazin-1-yl]propan-1-ol
|
OCCCN1CCN(CCCC2c3ccccc3Sc3ccc(Cl)cc32)CC1
| 28,361
| null | 1
|
InChI=1S/C23H29ClN2OS/c24-18-8-9-23-21(17-18)19(20-5-1-2-7-22(20)28-23)6-3-10-25-12-14-26(15-13-25)11-4-16-27/h1-2,5,7-9,17,19,27H,3-4,6,10-16H2
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2533
|
homopipramol
|
2-[1-(3-benzo[b][1]benzazepin-11-ylpropyl)-5h-1,4-diazepin-4-yl]ethanol
|
OCCN1C=CN(CCCN2c3ccccc3C=Cc3ccccc32)C=CC1
| 216,247
| null | 1
|
InChI=1S/C24H27N3O/c28-20-19-26-14-5-13-25(17-18-26)15-6-16-27-23-9-3-1-7-21(23)11-12-22-8-2-4-10-24(22)27/h1-5,7-13,17-18,28H,6,14-16,19-20H2
| -1
|
R1|R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2534
|
homophenazine
|
hydron;2-[4-[3-[3-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol;dichloride
|
OCCN1CCCN(CCCN2c3ccccc3Sc3cc(C(F)(F)F)ccc32)CC1
| 102,065
| null | 1
|
InChI=1S/C23H28F3N3OS/c24-23(25,26)18-7-8-20-22(17-18)31-21-6-2-1-5-19(21)29(20)12-4-11-27-9-3-10-28(14-13-27)15-16-30/h1-2,5-8,17,30H,3-4,9-16H2
| -1
|
R1|R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2535
|
homofenazine
|
2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol
|
OCCN1CCCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
| 19,687
| null | 1
|
InChI=1S/C23H28F3N3OS/c24-23(25,26)18-7-8-22-20(17-18)29(19-5-1-2-6-21(19)31-22)12-4-11-27-9-3-10-28(14-13-27)15-16-30/h1-2,5-8,17,30H,3-4,9-16H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2536
|
pinoxepin
|
2-[4-[(3z)-3-(2-chloro-6h-benzo[c][1]benzoxepin-11-ylidene)propyl]piperazin-1-yl]ethanol
|
OCCN1CCN(CC/C=C2/c3ccccc3COc3ccc(Cl)cc32)CC1
| 6,436,541
| null | 1
|
InChI=1S/C23H27ClN2O2/c24-19-7-8-23-22(16-19)21(20-5-2-1-4-18(20)17-28-23)6-3-9-25-10-12-26(13-11-25)14-15-27/h1-2,4-8,16,27H,3,9-15,17H2/b21-6-
| -1
|
R1|R13|R6|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2537
|
flupentixol
|
2-[4-[(3z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol
|
OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
| 5,281,881
| null | 1
|
InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5-
| -1
|
R1|R7|R13|R6|R27|R27|R29|R30|R30|R50|
|
training
| null | 1
| 2,208
|
B3DB_classification_2538
|
clopenthixol/zuclopenthixol
|
2-[4-[(3z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol
|
OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1
| 5,311,507
| null | 1
|
InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5-
| -1
|
R1|R1|R13|R6|R23|R27|R27|R27|R30|R30|R30|R50|
|
training
| null | 1
| 2,208
|
B3DB_classification_2539
|
teflutixol
|
2-[4-[3-[6-fluoro-2-(trifluoromethyl)-9h-thioxanthen-9-yl]propyl]piperazin-1-yl]ethanol
|
OCCN1CCN(CCCC2c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1
| 68,751
| null | 1
|
InChI=1S/C23H26F4N2OS/c24-17-4-5-19-18(2-1-7-28-8-10-29(11-9-28)12-13-30)20-14-16(23(25,26)27)3-6-21(20)31-22(19)15-17/h3-6,14-15,18,30H,1-2,7-13H2
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2540
|
flutizenol
|
2-[4-[3-[6-(trifluoromethyl)thieno[2,3-b][1,4]benzothiazin-4-yl]propyl]piperazin-1-yl]ethanol
|
OCCN1CCN(CCCN2c3cc(C(F)(F)F)ccc3Sc3sccc32)CC1
| 219,071
| null | 1
|
InChI=1S/C20H24F3N3OS2/c21-20(22,23)15-2-3-18-17(14-15)26(16-4-13-28-19(16)29-18)6-1-5-24-7-9-25(10-8-24)11-12-27/h2-4,13-14,27H,1,5-12H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2541
|
opipramol
|
2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol
|
OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
| 9,417
| null | 1
|
InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2542
|
cloxypendyl
|
2-[4-[3-(3-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]piperazin-1-yl]ethanol
|
OCCN1CCN(CCCN2c3ccccc3Sc3cc(Cl)cnc32)CC1
| 65,615
| null | 1
|
InChI=1S/C20H25ClN4OS/c21-16-14-19-20(22-15-16)25(17-4-1-2-5-18(17)27-19)7-3-6-23-8-10-24(11-9-23)12-13-26/h1-2,4-5,14-15,26H,3,6-13H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2543
|
tefludazine
|
2-[4-[(1r,3s)-3-(4-fluorophenyl)-6-(trifluoromethyl)-2,3-dihydro-1h-inden-1-yl]piperazin-1-yl]ethanol
|
OCCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1
| 71,240
| null | 1
|
InChI=1S/C22H24F4N2O/c23-17-4-1-15(2-5-17)19-14-21(28-9-7-27(8-10-28)11-12-29)20-13-16(22(24,25)26)3-6-18(19)20/h1-6,13,19,21,29H,7-12,14H2/t19-,21+/m0/s1
| -1
|
R1|R6|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2544
|
flupimazine
|
2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethanol
|
OCCOC1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
| 218,089
| null | 1
|
InChI=1S/C23H27F3N2O2S/c24-23(25,26)17-6-7-22-20(16-17)28(19-4-1-2-5-21(19)31-22)11-3-10-27-12-8-18(9-13-27)30-15-14-29/h1-2,4-7,16,18,29H,3,8-15H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2545
|
etodroxizine
|
(e)-but-2-enedioic acid;2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol
|
OCCOCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
| 63,345
| null | 1
|
InChI=1S/C23H31ClN2O3/c24-22-8-6-21(7-9-22)23(20-4-2-1-3-5-20)26-12-10-25(11-13-26)14-16-28-18-19-29-17-15-27/h1-9,23,27H,10-19H2
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2548
|
benzyl alcohol
|
phenylmethanol
|
OCc1ccccc1
| 244
| null | 1
|
InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2550
|
nicotinyl alcohol
|
pyridin-3-ylmethanol
|
OCc1cccnc1
| 7,510
| null | 0
|
InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2
| -1
|
R1|R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2551
|
cyprazepam
|
7-chloro-n-(cyclopropylmethyl)-4-hydroxy-5-phenyl-3h-1,4-benzodiazepin-2-imine
|
ON1CC(=NCC2CC2)N=c2ccc(Cl)cc2=C1c1ccccc1
| 27,452
| null | 1
|
InChI=1S/C19H18ClN3O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)23(24)12-18(22-17)21-11-13-6-7-13/h1-5,8-10,13,24H,6-7,11-12H2
| -1
|
R1|R6|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2552
|
roxindole mesylate
|
methanesulfonic acid;3-[4-(4-phenyl-3,6-dihydro-2h-pyridin-1-yl)butyl]-1h-indol-5-ol
|
Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
| 219,050
| null | 1
|
InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2
| -1
|
R1|R7|R13|R19|R28|R9|R24|R27|R27|R29|R30|R36|
|
training
| null | 1
| 2,208
|
B3DB_classification_2563
|
azidamfenicol
|
2-azido-n-[(1r,2r)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
|
[N-]=[N+]=NCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1
| 62,858
| null | 1
|
InChI=1S/C11H13N5O5/c12-15-13-5-10(18)14-9(6-17)11(19)7-1-3-8(4-2-7)16(20)21/h1-4,9,11,17,19H,5-6H2,(H,14,18)/t9-,11-/m1/s1
| -1
|
R1|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2565
|
pipequaline
|
2-phenyl-4-(2-piperidin-4-ylethyl)quinoline
|
c1ccc(-c2cc(CCC3CCNCC3)c3ccccc3n2)cc1
| 71,219
| null | 1
|
InChI=1S/C22H24N2/c1-2-6-18(7-3-1)22-16-19(11-10-17-12-14-23-15-13-17)20-8-4-5-9-21(20)24-22/h1-9,16-17,23H,10-15H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2566
|
perafensine
|
1-phenyl-3-piperazin-1-ylisoquinoline
|
c1ccc(-c2nc(N3CCNCC3)cc3ccccc23)cc1
| 3,047,830
| null | 1
|
InChI=1S/C19H19N3/c1-2-6-15(7-3-1)19-17-9-5-4-8-16(17)14-18(21-19)22-12-10-20-11-13-22/h1-9,14,20H,10-13H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2567
|
dexoxadrol
|
(2s)-2-[(4s)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine
|
c1ccc(C2(c3ccccc3)OC[C@H]([C@@H]3CCCCN3)O2)cc1
| 3,034,023
| null | 1
|
InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2/t18-,19+/m0/s1
| -1
|
R1|R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2573
|
indalpine
|
3-(2-piperidin-4-ylethyl)-1h-indole
|
c1ccc2c(CCC3CCNCC3)c[nH]c2c1
| 44,668
| null | 1
|
InChI=1S/C15H20N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,11-12,16-17H,5-10H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2576
|
quinupramine
|
11-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dihydrobenzo[b][1]benzazepine
|
c1ccc2c(c1)CCc1ccccc1N2C1CN2CCC1CC2
| 93,154
| null | 1
|
InChI=1S/C21H24N2/c1-3-7-19-16(5-1)9-10-17-6-2-4-8-20(17)23(19)21-15-22-13-11-18(21)12-14-22/h1-8,18,21H,9-15H2
| -1
|
R1|R13|R19|R6|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2580
|
piribedil
|
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine
|
c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
| 4,850
| null | 1
|
InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2581
|
schembl120952
|
8-(pyridin-3-ylmethyl)-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrate
|
c1cncc(CC2(Cc3ccncc3)c3cccnc3-c3ncccc32)c1
| 183,810
| null | 1
|
InChI=1S/C23H18N4/c1-4-18(16-25-9-1)15-23(14-17-7-12-24-13-8-17)19-5-2-10-26-21(19)22-20(23)6-3-11-27-22/h1-13,16H,14-15H2
| -1
|
R1|R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2583
|
alclofenac
|
2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid
|
C=CCOc1ccc(CC(=O)O)cc1Cl
| 30,951
| null | 0
|
InChI=1S/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)
| -1
|
R7|R14|R29|
|
training
| null | 1
| 2,208
|
B3DB_classification_2584
|
(s)-warfarin
|
4-hydroxy-3-[(1s)-3-oxo-1-phenylbutyl]chromen-2-one
|
CC(=O)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O
| 54,688,261
| null | 0
|
InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/t15-/m0/s1
| -1
|
R7|R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_2585
|
practolol
|
n-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
|
CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1
| 4,883
| null | 0
|
InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)
| -1
|
R7|R29|
|
training
| null | 1
| 2,208
|
B3DB_classification_2586
|
ifenprodil
|
4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol
|
CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
| 3,689
| null | 1
|
InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3
| -1
|
R7|R14|R23|R29|
|
training
| null | 1
| 2,208
|
B3DB_classification_2587
|
terbutaline sulfate
|
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol
|
CC(C)(C)NCC(O)c1cc(O)cc(O)c1
| 5,403
| null | 0
|
InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3
| -1
|
R7|R14|R15|R23|R29|
|
training
| null | 1
| 2,208
|
B3DB_classification_2589
|
1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
|
1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
|
CC(CS)C(=O)N1CCCC1C(=O)O
| 2,550
| null | 0
|
InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)
| -1
|
R7|R14|R23|
|
training
| null | 1
| 2,208
|
B3DB_classification_2593
|
cgs-19755
|
2-butoxyethyl 2-(4-chloro-2-methylphenoxy)acetate
|
CCCCOCCOC(=O)COc1ccc(Cl)cc1C
| 62,736
| null | 1
|
InChI=1S/C15H21ClO4/c1-3-4-7-18-8-9-19-15(17)11-20-14-6-5-13(16)10-12(14)2/h5-6,10H,3-4,7-9,11H2,1-2H3
| -1
|
R7|
|
training
|
chemical name corrected
| 1
| 2,208
|
B3DB_classification_2595
|
raclopride
|
3,5-dichloro-n-[[(2s)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide
|
CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
| 3,033,769
| null | 1
|
InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1
| -1
|
R7|R29|
|
training
| null | 1
| 2,208
|
B3DB_classification_2597
|
bufuralol
|
2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethanol
|
CCc1cccc2cc(C(O)CNC(C)(C)C)oc12
| 71,733
| null | 0
|
InChI=1S/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3
| -1
|
R7|R29|
|
training
| null | 1
| 2,208
|
B3DB_classification_2609
|
mecoprop
|
2-(4-chloro-2-methylphenoxy)propanoic acid
|
Cc1cc(Cl)ccc1OC(C)C(=O)O
| 7,153
| null | 1
|
InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)
| -1
|
R7|
|
training
| null | 1
| 2,208
|
B3DB_classification_2610
|
tocainide
|
2-amino-n-(2,6-dimethylphenyl)propanamide
|
Cc1cccc(C)c1NC(=O)C(C)N
| 38,945
| null | 0
|
InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)
| -1
|
R7|R14|R15|R29|
|
training
| null | 1
| 2,208
|
B3DB_classification_2611
|
tolamolol
|
4-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethoxy]benzamide
|
Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1
| 37,910
| null | 0
|
InChI=1S/C19H24N2O4/c1-14-4-2-3-5-18(14)25-13-16(22)12-21-10-11-24-17-8-6-15(7-9-17)19(20)23/h2-9,16,21-22H,10-13H2,1H3,(H2,20,23)
| -1
|
R7|R29|
|
training
| null | 1
| 2,208
|
B3DB_classification_2615
|
phaclofen
|
[3-amino-2-(4-chlorophenyl)propyl]phosphonic acid
|
NCC(CP(=O)(O)O)c1ccc(Cl)cc1
| 1,641
| null | 1
|
InChI=1S/C9H13ClNO3P/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H2,12,13,14)
| -1
|
R7|R29|
|
training
| null | 1
| 2,208
|
B3DB_classification_2616
|
saclofen
|
3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid
|
NCC(CS(=O)(=O)O)c1ccc(Cl)cc1
| 122,150
| null | 1
|
InChI=1S/C9H12ClNO3S/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H,12,13,14)
| -1
|
R7|R29|
|
training
| null | 1
| 2,208
|
B3DB_classification_2617
|
olsalazine sodium
|
5-[(3-carboxy-4-hydroxyphenyl)diazenyl]-2-hydroxybenzoic acid
|
O=C(O)c1cc(N=Nc2ccc(O)c(C(=O)O)c2)ccc1O
| 22,419
| null | 0
|
InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)
| -1
|
R7|R14|R15|R23|R29|
|
training
| null | 1
| 2,208
|
B3DB_classification_2618
|
carmoxirol
|
3-[4-(4-phenyl-3,6-dihydro-2h-pyridin-1-yl)butyl]-1h-indole-5-carboxylic acid
|
O=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
| 57,364
| null | 0
|
InChI=1S/C24H26N2O2/c27-24(28)20-9-10-23-22(16-20)21(17-25-23)8-4-5-13-26-14-11-19(12-15-26)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,25H,4-5,8,12-15H2,(H,27,28)
| -1
|
R7|R29|
|
training
| null | 1
| 2,208
|
B3DB_classification_2620
|
quipazine
|
2-piperazin-1-ylquinoline
|
c1ccc2nc(N3CCNCC3)ccc2c1
| 5,011
| null | 1
|
InChI=1S/C13H15N3/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2
| -1
|
R7|R29|
|
training
| null | 1
| 2,208
|
B3DB_classification_2627
|
selegiline
|
(2s)-n-methyl-1-phenyl-n-prop-2-ynylpropan-2-amine
|
C#CCN(C)[C@@H](C)Cc1ccccc1
| 199,605
| null | 1
|
InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m0/s1
| -1
|
R13|R24|R27|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2629
|
carfimate
|
[(1s)-1-phenylprop-2-ynyl] carbamate
|
C#C[C@H](OC(N)=O)c1ccccc1
| 76,971,837
| null | 1
|
InChI=1S/C10H9NO2/c1-2-9(13-10(11)12)8-6-4-3-5-7-8/h1,3-7,9H,(H2,11,12)/t9-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2630
|
ncgc00183101-01
|
n-[(4-amino-2-methylpyrimidin-5-yl)methyl]-n-[(e)-5-hydroxy-3-[[(2s)-oxolan-2-yl]methyldisulfanyl]pent-2-en-2-yl]formamide
|
C/C(=C(/CCO)SSC[C@@H]1CCCO1)N(C=O)Cc1cnc(C)nc1N
| 6,604,305
| null | 1
|
InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+/t15-/m0/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_2631
|
dibenzoyl thiamine
|
[(e)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-benzoylsulfanylpent-3-enyl] benzoate
|
C/C(=C(/CCOC(=O)c1ccccc1)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
| 6,100,722
| null | 1
|
InChI=1S/C26H26N4O4S/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29)/b23-18+
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_2632
|
benfotiamine
|
s-[(e)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] benzenecarbothioate
|
C/C(=C(/CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
| 5,282,168
| null | 1
|
InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13+
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_2655
|
vinylbital
|
5-ethenyl-5-[(2s)-pentan-2-yl]-1,3-diazinane-2,4,6-trione
|
C=CC1([C@@H](C)CCC)C(=O)NC(=O)NC1=O
| 76,965,934
| null | 1
|
InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h5,7H,2,4,6H2,1,3H3,(H2,12,13,14,15,16)/t7-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2661
|
zinc2006536
|
5-[(2s)-2-hydroxypropyl]-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
|
C=CCC1(C[C@H](C)O)C(=O)NC(=O)NC1=O
| 76,968,710
| null | 1
|
InChI=1S/C10H14N2O4/c1-3-4-10(5-6(2)13)7(14)11-9(16)12-8(10)15/h3,6,13H,1,4-5H2,2H3,(H2,11,12,14,15,16)/t6-/m0/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2662
|
5-[(2s)-hex-3-yn-2-yl]-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
|
5-[(2s)-hex-3-yn-2-yl]-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
|
C=CCC1([C@@H](C)C#CCC)C(=O)NC(=O)N(C)C1=O
| 12,083,155
| null | 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)/t10-,14?/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_2663
|
secobarbital
|
5-[(2s)-pentan-2-yl]-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
|
C=CCC1([C@@H](C)CCC)C(=O)NC(=O)NC1=O
| 30,019
| null | 1
|
InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)/t8-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2664
|
thiamylal
|
5-[(2s)-pentan-2-yl]-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
|
C=CCC1([C@@H](C)CCC)C(=O)NC(=S)NC1=O
| 3,033,023
| null | 1
|
InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)/t8-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2674
|
alpiropride, (s)-
|
4-amino-2-methoxy-5-(methylsulfamoyl)-n-[[(2s)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide
|
C=CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)NC)c(N)cc1OC
| 76,971,675
| null | 1
|
InChI=1S/C17H26N4O4S/c1-4-7-21-8-5-6-12(21)11-20-17(22)13-9-16(26(23,24)19-2)14(18)10-15(13)25-3/h4,9-10,12,19H,1,5-8,11,18H2,2-3H3,(H,20,22)/t12-/m0/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_2675
|
unii-3ggr48an0z
|
2,3-dimethoxy-n-[[(2s)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide
|
C=CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC
| 989,438
| null | 1
|
InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23)/t12-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_2678
|
(s)-alfetamine
|
(2s)-1-phenylpent-4-en-2-amine
|
C=CC[C@H](N)Cc1ccccc1
| 54,444,335
| null | 1
|
InChI=1S/C11H15N/c1-2-6-11(12)9-10-7-4-3-5-8-10/h2-5,7-8,11H,1,6,9,12H2/t11-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2680
|
(s)-alprenolol
|
(2s)-1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
|
C=CCc1ccccc1OC[C@@H](O)CNC(C)C
| 204,665
| null | 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/t14-/m0/s1
| -1
|
R13|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_2681
|
74046-07-4
|
(4s)-4-aminohex-5-enoic acid
|
C=C[C@@H](N)CCC(=O)O
| 10,219,440
| null | 1
|
InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m1/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2751
|
levophacetoperane
|
[(s)-phenyl-[(2s)-piperidin-2-yl]methyl] acetate
|
CC(=O)O[C@@H](c1ccccc1)[C@@H]1CCCCN1
| 65,715
| null | 1
|
InChI=1S/C14H19NO2/c1-11(16)17-14(12-7-3-2-4-8-12)13-9-5-6-10-15-13/h2-4,7-8,13-15H,5-6,9-10H2,1H3/t13-,14-/m0/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_2764
|
w 3746
|
n-[(1s,2s)-1-(4-acetylphenyl)-1,3-dihydroxypropan-2-yl]-2,2-dichloroacetamide
|
CC(=O)c1ccc([C@H](O)[C@H](CO)NC(=O)C(Cl)Cl)cc1
| 255,791
| null | 1
|
InChI=1S/C13H15Cl2NO4/c1-7(18)8-2-4-9(5-3-8)11(19)10(6-17)16-13(20)12(14)15/h2-5,10-12,17,19H,6H2,1H3,(H,16,20)/t10-,11-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_2765
|
aceprometazine
|
1-[10-[(2s)-2-(dimethylamino)propyl]phenothiazin-2-yl]ethanone
|
CC(=O)c1ccc2c(c1)N(C[C@H](C)N(C)C)c1ccccc1S2
| 44,558,892
| null | 1
|
InChI=1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3/t13-/m0/s1
| -1
|
R13|R24|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2766
|
(s)-fexofenadine
|
2-[4-[(1s)-1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid
|
CC(C)(C(=O)O)c1ccc([C@@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
| 6,603,853
| null | 0
|
InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)/t29-/m0/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_2769
|
schembl1005144
|
[(3s)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl] 2,2-dimethylpropanoate
|
CC(C)(C)C(=O)O[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O
| 66,873,920
| null | 1
|
InChI=1S/C20H19ClN2O3/c1-20(2,3)19(25)26-18-17(24)22-15-10-9-13(21)11-14(15)16(23-18)12-7-5-4-6-8-12/h4-11,18H,1-3H3,(H,22,24)/t18-/m0/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_2778
|
(s)-albuterol
|
4-[(1s)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol
|
CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)c1
| 182,176
| null | 0
|
InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m1/s1
| -1
|
R13|R9|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_2779
|
(+)-s-carbuterol
|
[5-[(1s)-2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]urea
|
CC(C)(C)NC[C@@H](O)c1ccc(O)c(NC(N)=O)c1
| 76,965,099
| null | 0
|
InChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)/t11-/m1/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_2780
|
zinc311
|
(1s)-2-(tert-butylamino)-1-(2-fluorophenyl)ethanol
|
CC(C)(C)NC[C@@H](O)c1ccccc1F
| 25,271,671
| null | 1
|
InChI=1S/C12H18FNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3/t11-/m1/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_2781
|
(-)-carteolol
|
5-[(2s)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1h-quinolin-2-one
|
CC(C)(C)NC[C@H](O)COc1cccc2c1CCC(=O)N2
| 6,604,410
| null | 1
|
InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)/t11-/m0/s1
| -1
|
R13|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_2782
|
zinc11592715
|
(2s,3s)-5-[(2s)-3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol
|
CC(C)(C)NC[C@H](O)COc1cccc2c1C[C@H](O)[C@@H](O)C2
| 92,402,343
| null | 1
|
InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12-,14-,15-/m0/s1
| -1
|
R13|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_2783
|
(s)-bunitrolol
|
2-[(2s)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
|
CC(C)(C)NC[C@H](O)COc1ccccc1C#N
| 12,179,891
| null | 1
|
InChI=1S/C14H20N2O2/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15/h4-7,12,16-17H,9-10H2,1-3H3/t12-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_2784
|
schembl4820
|
6-[(1s)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol
|
CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)n1
| 45,356,253
| null | 0
|
InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3/t11-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_2786
|
(-)-stiripentol
|
(e,3s)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol
|
CC(C)(C)[C@@H](O)/C=C/c1ccc2c(c1)OCO2
| 25,271,730
| null | 1
|
InChI=1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3/b7-5+/t13-/m0/s1
| -1
|
R13|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_2787
|
schembl19274001
|
(z,3s)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol
|
CC(C)(C)[C@@H](O)/C=C\c1ccc2c(c1)OCO2
| 42,126,910
| null | 1
|
InChI=1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3/b7-5-/t13-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_2789
|
buclizine
|
1-[(4-tert-butylphenyl)methyl]-4-[(s)-(4-chlorophenyl)-phenylmethyl]piperazine
|
CC(C)(C)c1ccc(CN2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
| 3,246,096
| null | 1
|
InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3/t27-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2791
|
chembl432527
|
(1s)-1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-ol
|
CC(C)(C)c1ccc([C@@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
| 6,604,035
| null | 1
|
InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3/t30-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_2792
|
hopantenic-acid
|
4-[[(2s)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoic acid
|
CC(C)(CO)[C@H](O)C(=O)NCCCC(=O)O
| 1,712,084
| null | 1
|
InChI=1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)/t8-/m1/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
B3DB_classification_2810
| null | null |
CC(C)C[C@H](N)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)Cc1ccccc1)C(C)C
| null | null | 0
|
InChI=1S/C35H58N8O6/c1-22(2)19-26(38)31(45)40-27(13-8-16-36)32(46)42-30(23(3)4)34(48)41-28(14-9-17-37)35(49)43-18-10-15-29(43)33(47)39-25(21-44)20-24-11-6-5-7-12-24/h5-7,11-12,21-23,25-30H,8-10,13-20,36-38H2,1-4H3,(H,39,47)(H,40,45)(H,41,48)(H,42,46)/t25-,26-,27-,28-,29-,30-/m0/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_2813
|
(s)-(+)-ibuprofen
|
(2s)-2-[4-(2-methylpropyl)phenyl]propanoic acid
|
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1
| 39,912
| null | 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-/m0/s1
| -1
|
R13|R9|R24|R27|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_2818
|
sotalol
|
n-[4-[(1s)-1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide
|
CC(C)NC[C@@H](O)c1ccc(NS(C)(=O)=O)cc1
| 119,259
| null | 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/t12-/m1/s1
| -1
|
R13|R9|R24|
|
training
| null | 1
| 2,208
|
B3DB_classification_2819
|
(+)-isoproterenol
|
4-[(1s)-1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol
|
CC(C)NC[C@@H](O)c1ccc(O)c(O)c1
| 5,808
| null | 0
|
InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m1/s1
| -1
|
R13|
|
training
| null | 1
| 2,208
|
B3DB_classification_2820
|
levobetaxolol
|
(2s)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
|
CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1
| 60,657
| null | 1
|
InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m0/s1
| -1
|
R13|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_2821
|
(s)-(-)-pindolol
|
(2s)-1-(1h-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
|
CC(C)NC[C@H](O)COc1cccc2[nH]ccc12
| 688,095
| null | 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/t11-/m0/s1
| -1
|
R13|R27|
|
training
| null | 1
| 2,208
|
B3DB_classification_2822
|
propranolol
|
(2s)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
|
CC(C)NC[C@H](O)COc1cccc2ccccc12
| 91,536
| null | 0
|
InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 1
| 2,208
|
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