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_3641
|
(s)-econazole
|
1-[(2s)-2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
|
Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
| 12,773,795
| null | 0
|
InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/t18-/m1/s1
| -1
|
R13|
|
training
| null | 139
| 13
|
B3DB_classification_3806
|
unii-afh280ecx3
|
(1s)-2-imidazol-1-yl-1-[4-(2-phenylethyl)phenyl]ethanol
|
O[C@H](Cn1ccnc1)c1ccc(CCc2ccccc2)cc1
| 76,965,185
| null | 1
|
InChI=1S/C19H20N2O/c22-19(14-21-13-12-20-15-21)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-13,15,19,22H,6-7,14H2/t19-/m1/s1
| -1
|
R13|
|
training
| null | 139
| 13
|
B3DB_classification_5540
|
oxiconazole
|
(z)-1-(2,4-dichlorophenyl)-n-[(2,4-dichlorophenyl)methoxy]-2-imidazol-1-ylethanimine
|
Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
| 5,361,463
| null | 0
|
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18+
| null |
R15|R23|
|
training
| null | 139
| 13
|
B3DB_classification_5873
|
fenticonazole
|
1-[2-(2,4-dichlorophenyl)-2-[(4-phenylsulfanylphenyl)methoxy]ethyl]imidazole
|
Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
| 51,755
| null | 0
|
InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2
| null |
R23|
|
training
| null | 139
| 13
|
B3DB_classification_5874
|
sertaconazole
|
1-[2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
|
Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1
| 65,863
| null | 0
|
InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2
| null |
R23|
|
training
| null | 139
| 13
|
B3DB_classification_5875
|
butoconazole
|
1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbutyl]imidazole
|
Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
| 47,472
| null | 0
|
InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2
| null |
R23|
|
training
| null | 139
| 13
|
B3DB_classification_5876
|
sulconazole
|
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole
|
Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
| 5,318
| null | 0
|
InChI=1S/C18H15Cl3N2S/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2
| null |
R23|
|
training
| null | 139
| 13
|
B3DB_classification_6679
|
miconazole
|
1-[(2r)-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole
|
Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
| 1,150,344
| null | 1
|
InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2/t18-/m0/s1
| null |
R24|R27|R30|
|
training
| null | 139
| 13
|
B3DB_classification_6776
|
denzimol
|
(1r)-2-imidazol-1-yl-1-[4-(2-phenylethyl)phenyl]ethanol
|
O[C@@H](Cn1ccnc1)c1ccc(CCc2ccccc2)cc1
| 76,965,184
| null | 1
|
InChI=1S/C19H20N2O/c22-19(14-21-13-12-20-15-21)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-13,15,19,22H,6-7,14H2/t19-/m0/s1
| null |
R24|R27|R30|
|
training
| null | 139
| 13
|
B3DB_classification_410
|
tz-3
|
n-(2,6-difluorophenyl)-4,5-dihydro-1h-imidazol-2-amine
|
Fc1cccc(F)c1N=C1NCCN1
| 12,296,941
| -0.2
| 1
|
InChI=1S/C9H9F2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)
| null |
R4|R2|R2|R2|R2|R8|R25|R27|R27|R46|R40|
|
training
| null | 140
| 1
|
B3DB_classification_414
|
thioperamide
|
n-cyclohexyl-4-(1h-imidazol-5-yl)piperidine-1-carbothioamide
|
S=C(NC1CCCCC1)N1CCC(c2cnc[nH]2)CC1
| 3,035,905
| -0.2
| 1
|
InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)
| null |
R5|R8|R21|R27|R2|R2|R27|R35|R36|R39|R49|R3|R11|R12|R18|R20|R25|R26|R27|R38|R40|R41|R43|R46|R47|R48|
|
training
| null | 141
| 1
|
B3DB_classification_415
|
gabapentin
|
2-[1-(aminomethyl)cyclohexyl]acetic acid
|
NCC1(CC(=O)O)CCCCC1
| 3,446
| -0.19
| 1
|
InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
| null |
R20|R2|R2|R25|R27|R46|
|
training
| null | 142
| 1
|
B3DB_classification_419
|
y19
|
n-[(5s)-2,4-dioxo-6-[(2s,3s,4r)-2,3,4,5-tetrahydroxypentyl]imino-1,3-diazinan-5-yl]propanamide
|
CCC(=O)N[C@@H]1C(=O)NC(=O)NC1=NC[C@H](O)[C@H](O)[C@H](O)CO
| 135,566,348
| -0.18
| 1
|
InChI=1S/C12H20N4O7/c1-2-7(20)14-8-10(15-12(23)16-11(8)22)13-3-5(18)9(21)6(19)4-17/h5-6,8-9,17-19,21H,2-4H2,1H3,(H,14,20)(H2,13,15,16,22,23)/t5-,6+,8-,9-/m0/s1
| null |
R11|
|
training
| null | 143
| 1
|
B3DB_classification_423
|
1,3-butadiene (divinyl)
|
buta-1,3-diene
|
C=CC=C
| 7,845
| -0.17
| 1
|
InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2
| null |
R2|R2|R8|R21|R27|R27|R43|R46|R47|R40|R3|R38|R25|R41|
|
training
| null | 144
| 1
|
B3DB_classification_430
|
pralidoxime
|
(ne)-n-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine
|
C[n+]1ccccc1/C=N/O
| 135,398,747
| -0.17
| 1
|
InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1
| null |
R20|R2|R2|R25|R27|R46|
|
training
| null | 145
| 1
|
B3DB_classification_434
|
vorozole
|
6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole
|
Cn1nnc2ccc(C(c3ccc(Cl)cc3)n3cncn3)cc21
| 60,796
| -0.16
| 1
|
InChI=1S/C16H13ClN6/c1-22-15-8-12(4-7-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11/h2-10,16H,1H3
| null |
R2|R2|R25|R27|R46|
|
training
| null | 146
| 3
|
B3DB_classification_435
|
vorozole
|
6-[(s)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole
|
Cn1nnc2ccc([C@H](c3ccc(Cl)cc3)n3cncn3)cc21
| 6,918,191
| -0.16
| 1
|
InChI=1S/C16H13ClN6/c1-22-15-8-12(4-7-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11/h2-10,16H,1H3/t16-/m0/s1
| null |
R47|
|
training
| null | 146
| 3
|
B3DB_classification_7796
|
letrozole
|
4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile
|
N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1
| 3,902
| null | 0
|
InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
| null |
R14|R15|R23|R27|
|
training
| null | 146
| 3
|
B3DB_classification_436
|
epinastine
|
2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine
|
NC1=NCC2c3ccccc3Cc3ccccc3N12
| 3,241
| -0.16
| 1
|
InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)
| null |
R2|R2|R20|R25|R27|R46|
|
training
| null | 147
| 10
|
B3DB_classification_822
|
mirtazapine
|
5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
|
CN1CCN2c3ncccc3Cc3ccccc3C2C1
| 4,205
| 0.5
| 1
|
InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3
| null |
R20|R5|R2|R2|R8|R27|R40|R3|R12|R18|R21|R25|R26|R27|R27|R35|R36|R38|R39|R41|R43|R44|R46|R47|R49|R50|R4|
|
training
| null | 147
| 10
|
B3DB_classification_988
|
24219-97-4
|
5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
|
CN1CCN2c3ccccc3Cc3ccccc3C2C1
| 4,184
| 0.99
| 1
|
InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3
| null |
R3|R12|R18|R21|R25|R26|R27|R27|R35|R36|R38|R39|R41|R42|R43|R44|R46|R47|R49|R50|R4|R2|R2|R8|R27|R40|
|
training
| null | 147
| 10
|
B3DB_classification_1865
|
aptazapine maleate
|
(z)-but-2-enedioic acid;17-methyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene
|
CN1CCN2c3ccccc3Cn3cccc3C2C1
| 51,355
| null | 1
|
InChI=1S/C16H19N3/c1-17-9-10-19-14-6-3-2-5-13(14)11-18-8-4-7-15(18)16(19)12-17/h2-8,16H,9-12H2,1H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 147
| 10
|
B3DB_classification_3238
|
(s)-mianserin
|
(7s)-5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
|
CN1CCN2c3ccccc3Cc3ccccc3[C@H]2C1
| 154,315
| null | 1
|
InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3/t18-/m1/s1
| -1
|
R13|R24|R27|R27|R30|
|
training
| null | 147
| 10
|
B3DB_classification_3239
|
(s)-aptazapine
|
(1s)-17-methyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene
|
CN1CCN2c3ccccc3Cn3cccc3[C@@H]2C1
| 76,957,708
| null | 1
|
InChI=1S/C16H19N3/c1-17-9-10-19-14-6-3-2-5-13(14)11-18-8-4-7-15(18)16(19)12-17/h2-8,16H,9-12H2,1H3/t16-/m0/s1
| -1
|
R13|
|
training
| null | 147
| 10
|
B3DB_classification_3240
|
esmirtazapine
|
(7s)-5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
|
CN1CCN2c3ncccc3Cc3ccccc3[C@H]2C1
| 3,085,218
| null | 1
|
InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3/t16-/m1/s1
| -1
|
R13|R27|R30|
|
training
| null | 147
| 10
|
B3DB_classification_5031
|
mianserin
|
(7r)-5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
|
CN1CCN2c3ccccc3Cc3ccccc3[C@@H]2C1
| 154,412
| null | 1
|
InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3/t18-/m0/s1
| null |
R9|R27|
|
training
| null | 147
| 10
|
B3DB_classification_5032
|
mirtazapine
|
(7r)-5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
|
CN1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1
| 3,085,219
| null | 1
|
InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3/t16-/m0/s1
| null |
R9|R24|R27|
|
training
| null | 147
| 10
|
B3DB_classification_6393
|
(r)-aptazapine
|
(1r)-17-methyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene
|
CN1CCN2c3ccccc3Cn3cccc3[C@H]2C1
| 76,957,707
| null | 1
|
InChI=1S/C16H19N3/c1-17-9-10-19-14-6-3-2-5-13(14)11-18-8-4-7-15(18)16(19)12-17/h2-8,16H,9-12H2,1H3/t16-/m1/s1
| null |
R24|R27|R30|
|
training
| null | 147
| 10
|
B3DB_classification_437
|
7439-90-9
|
krypton
|
[Kr]
| 5,416
| -0.16
| 1
|
InChI=1S/Kr
| null |
R3|R12|R21|R27|R40|
|
training
| null | 148
| 1
|
B3DB_classification_444
|
daidzein ok
|
7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
|
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12
| 5,281,708
| -0.15
| 1
|
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
| null |
R2|R2|R8|R27|R40|R3|R18|R21|R25|R26|R27|R27|R38|R41|R43|R46|R47|
|
training
| null | 149
| 3
|
B3DB_classification_2172
|
hymecromone
|
7-hydroxy-4-methylchromen-2-one
|
Cc1cc(=O)oc2cc(O)ccc12
| 5,280,567
| null | 0
|
InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 149
| 3
|
B3DB_classification_5128
|
ipriflavone
|
3-phenyl-7-propan-2-yloxychromen-4-one
|
CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
| 3,747
| null | 0
|
InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3
| null |
R14|
|
training
| null | 149
| 3
|
B3DB_classification_445
|
urea
|
urea
|
NC(N)=O
| 1,176
| -0.14
| 1
|
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)
| null |
R47|R40|R2|R2|R8|R21|R25|R27|R27|R43|R46|
|
training
| null | 150
| 1
|
B3DB_classification_446
|
sr-4688
|
(e)-4-thiophen-2-ylbut-3-en-2-one
|
CC(=O)/C=C/c1cccs1
| 735,949
| -0.14
| 1
|
InChI=1S/C8H8OS/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3/b5-4+
| null |
R18|R26|R27|
|
training
| null | 151
| 2
|
B3DB_classification_5273
|
pyrantel
|
1-methyl-2-(2-thiophen-2-ylethenyl)-5,6-dihydro-4h-pyrimidine
|
CN1CCCN=C1C=Cc1cccs1
| 4,989
| null | 0
|
InChI=1S/C11H14N2S/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h2,4-6,9H,3,7-8H2,1H3
| null |
R14|
|
training
| null | 151
| 2
|
B3DB_classification_456
|
cis-1,2-dichloroethylene
|
(z)-1,2-dichloroethene
|
Cl/C=C\Cl
| 643,833
| -0.13
| 1
|
InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1-
| null |
R21|R38|R40|R41|R47|R43|
|
training
| null | 152
| 2
|
B3DB_classification_580
|
trans-1,2-dichloroethylene
|
(e)-1,2-dichloroethene
|
Cl/C=C/Cl
| 638,186
| 0.04
| 1
|
InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+
| null |
R8|R2|R2|R21|R25|R27|R38|R40|R41|R46|R47|
|
training
| null | 152
| 2
|
B3DB_classification_460
|
y17
|
5-[2-[(3r)-1-methyl-5-oxopyrrolidin-3-yl]ethyl]-3,4-dihydro-2h-pyrido[4,3-b]indol-1-one
|
CN1C[C@H](CCn2c3c(c4ccccc42)C(=O)NCC3)CC1=O
| 140,430,644
| -0.12
| 1
|
InChI=1S/C18H21N3O2/c1-20-11-12(10-16(20)22)7-9-21-14-5-3-2-4-13(14)17-15(21)6-8-19-18(17)23/h2-5,12H,6-11H2,1H3,(H,19,23)/t12-/m1/s1
| null |
R11|
|
training
| null | 153
| 1
|
B3DB_classification_474
|
kcl-440
|
4-[4-[(dimethylamino)methyl]phenyl]-5-hydroxy-2h-isoquinolin-1-one
|
CN(C)Cc1ccc(-c2c[nH]c(=O)c3cccc(O)c23)cc1
| 9,839,073
| -0.1
| 1
|
InChI=1S/C18H18N2O2/c1-20(2)11-12-6-8-13(9-7-12)15-10-19-18(22)14-4-3-5-16(21)17(14)15/h3-10,21H,11H2,1-2H3,(H,19,22)
| null |
R20|R2|R2|R25|R27|R46|
|
training
|
chemical name corrected
| 154
| 1
|
B3DB_classification_476
|
rofecoxib, vioxx
|
3-(4-methylsulfonylphenyl)-4-phenyl-2h-furan-5-one
|
CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
| 5,090
| -0.1
| 1
|
InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
| null |
R2|R2|R18|R20|R25|R26|R27|R27|R46|
|
training
| null | 155
| 1
|
B3DB_classification_478
|
schembl7481790
|
7-(2-methylpyridin-4-yl)-2-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyridin-5-amine
|
Cc1cc(-c2cc(N)n3nc(-c4ccccn4)nc3c2)ccn1
| 22,629,653
| -0.1
| 1
|
InChI=1S/C17H14N6/c1-11-8-12(5-7-19-11)13-9-15(18)23-16(10-13)21-17(22-23)14-4-2-3-6-20-14/h2-10H,18H2,1H3
| null |
R47|
|
training
| null | 156
| 1
|
B3DB_classification_479
|
2,3,5,6-tetramethylpyrazine
|
2,3,5,6-tetramethylpyrazine
|
Cc1nc(C)c(C)nc1C
| 14,296
| -0.1
| 1
|
InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3
| null |
R18|R26|R27|
|
training
| null | 157
| 1
|
B3DB_classification_480
|
vinyltrichloride
|
1,1,2-trichloroethane
|
ClCC(Cl)Cl
| 6,574
| -0.1
| 1
|
InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2
| null |
R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47|
|
training
| null | 158
| 1
|
B3DB_classification_487
|
17-(dimethylaminoethylamino)-17-demethoxygeldamycin
|
[(4z,6z,10z)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
|
COC1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(CC(C)CC(OC)C(O)C(C)/C=C(/C)C1OC(N)=O)C2=O
| 6,121,520
| -0.09
| 1
|
InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10-,21-16-
| null |
R20|
|
training
| null | 159
| 2
|
B3DB_classification_488
|
17-(dimethylaminoethylamino)-17-demethoxygeldamycin
| null |
CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@H](C)C[C@@H](OC)[C@@H](O)[C@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
| null | -0.09
| 1
|
InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25-,26+,28-,30-/m0/s1
| null |
R25|
|
training
| null | 159
| 2
|
B3DB_classification_491
|
topiramate
|
[(1r,2s,6s,9r)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
|
CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
| 5,284,627
| -0.07
| 1
|
InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1
| null |
R2|R2|R25|R27|R46|R20|
|
training
| null | 160
| 6
|
B3DB_classification_2843
|
[(1s,2s,9s)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
|
[(1s,2s,9s)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
|
CC1(C)O[C@H]2[C@H](COC3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
| 58,649,031
| null | 1
|
InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9-,12?/m0/s1
| -1
|
R13|
|
training
| null | 160
| 6
|
B3DB_classification_4240
|
topiramate
|
(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate
|
CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1
| 5,514
| null | 1
|
InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)
| -1
|
R19|R14|R23|R27|R29|
|
training
| null | 160
| 6
|
B3DB_classification_6114
| null | null |
CC1(C)O[C@H]2[C@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]23)O1
| null | null | 1
|
InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12-/m0/s1
| null |
R24|
|
training
| null | 160
| 6
|
B3DB_classification_7001
|
zinc1543366
|
[(1s,2s,6s,9s)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
|
CC1(C)O[C@H]2[C@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
| 92,144,467
| null | 1
|
InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9-,12-/m0/s1
| null |
R27|R30|
|
training
| null | 160
| 6
|
B3DB_classification_7002
| null | null |
CC1(C)O[C@@H]2[C@H](CO[C@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
| null | null | 1
|
InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8+,9-,12+/m0/s1
| null |
R27|
|
training
| null | 160
| 6
|
B3DB_classification_494
|
lovastatin
|
[(1s,3r,7s,8s,8ar)-8-[2-[(2r,4r)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2s)-2-methylbutanoate
|
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
| 53,232
| -0.07
| 1
|
InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1
| null |
R18|R26|R27|R20|
|
training
| null | 161
| 16
|
B3DB_classification_533
|
simvastatin
|
[(1s,3r,7s,8s,8ar)-8-[2-[(2r,4r)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
|
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
| 54,454
| -0.01
| 1
|
InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
| null |
R27|R18|R26|
|
training
| null | 161
| 16
|
B3DB_classification_943
|
chembl3349881
|
[(1s,3s,7s,8s,8ar)-8-[2-[(2r,4r)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2s)-2-methylbutanoate
|
CC[C@H](C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
| 10,644,939
| 0.85
| 1
|
InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15+,16+,18-,19-,20+,21+,23+/m1/s1
| null |
R25|
|
training
| null | 161
| 16
|
B3DB_classification_1669
|
mevastatin
|
[(1s,7s,8s,8ar)-8-[2-[(2r,4r)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2s)-2-methylbutanoate
|
CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
| 64,715
| null | 1
|
InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1
| -1
|
R1|R6|R27|R30|
|
training
| null | 161
| 16
|
B3DB_classification_2974
| null | null |
CCC(C)(C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@H](O)CC(=O)O3)[C@@H]21
| null | null | 1
|
InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16+,18+,19+,20+,21+,23-/m1/s1
| -1
|
R13|
|
training
| null | 161
| 16
|
B3DB_classification_3130
| null | null |
CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@H](O)CC(=O)O3)[C@@H]21
| null | null | 1
|
InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17-,18-,19-,20-,22+/m0/s1
| -1
|
R13|
|
training
| null | 161
| 16
|
B3DB_classification_3131
| null | null |
CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@H](O)C[C@H](O)CC(=O)O)[C@@H]21
| null | null | 0
|
InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16-,17+,18-,19-,20-,22+/m0/s1
| -1
|
R13|
|
training
| null | 161
| 16
|
B3DB_classification_4345
|
cp107
|
3,5-dihydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid
|
CCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21
| 4,889
| null | 0
|
InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)
| -1
|
R19|R28|R14|R23|R27|R36|
|
training
| null | 161
| 16
|
B3DB_classification_4346
|
mls002702124
|
[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
|
CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21
| 2,854
| null | 1
|
InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3
| -1
|
R19|R27|
|
training
| null | 161
| 16
|
B3DB_classification_5022
|
6'-epipravastatin
|
(3r,5r)-7-[(1s,2s,6r,8s,8ar)-6-hydroxy-2-methyl-8-[(2s)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
|
CC[C@H](C)C(=O)O[C@H]1C[C@@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
| 10,071,008
| null | 0
|
InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17-,18+,19-,20-,22-/m0/s1
| null |
R9|
|
training
| null | 161
| 16
|
B3DB_classification_5173
|
monacolin k
|
[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
|
CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21
| 3,962
| null | 0
|
InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3
| null |
R14|
|
training
| null | 161
| 16
|
B3DB_classification_6189
| null | null |
CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@@H](C)[C@H](CC[C@@H]3C[C@H](O)CC(=O)O3)[C@H]21
| null | null | 1
|
InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19-,20+,21-,23+/m1/s1
| null |
R24|
|
training
| null | 161
| 16
|
B3DB_classification_6285
| null | null |
CC[C@@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@@H](CC[C@@H]3C[C@H](O)CC(=O)O3)[C@@H]21
| null | null | 1
|
InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15+,17+,18-,19-,20+,22-/m1/s1
| null |
R24|
|
training
| null | 161
| 16
|
B3DB_classification_7073
|
simvastatin
|
[(1s,3s,7s,8r,8ar)-8-[2-[(2s,4s)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
|
CCC(C)(C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@H](C)[C@@H](CC[C@H]3C[C@H](O)CC(=O)O3)[C@H]21
| 6,978,793
| null | 1
|
InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16+,18+,19+,20-,21+,23+/m1/s1
| null |
R27|R30|
|
training
| null | 161
| 16
|
B3DB_classification_7213
|
mevastatin
| null |
CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@@H](CC[C@H]3C[C@H](O)CC(=O)O3)[C@H]21
| null | null | 1
|
InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17-,18-,19+,20-,22-/m0/s1
| null |
R27|R30|
|
training
| null | 161
| 16
|
B3DB_classification_7728
|
simvastatin acid
|
(3r,5r)-7-[(1s,2s,6r,8s,8ar)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
|
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
| 64,718
| null | 1
|
InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1
| null |
R34|
|
training
| null | 161
| 16
|
B3DB_classification_496
|
tetrahydropalmatine
|
(13as)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5h-isoquinolino[2,1-b]isoquinoline
|
COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2
| 72,301
| -0.07
| 1
|
InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1
| null |
R2|R2|R25|R27|R46|
|
training
| null | 162
| 28
|
B3DB_classification_497
|
(+)-tetrahydropalmatine
|
(13ar)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5h-isoquinolino[2,1-b]isoquinoline
|
COc1cc2c(cc1OC)[C@H]1Cc3ccc(OC)c(OC)c3CN1CC2
| 969,488
| -0.07
| 1
|
InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m1/s1
| null |
R20|
|
training
| null | 162
| 28
|
B3DB_classification_1579
|
benzquinamide
|
[3-(diethylcarbamoyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizin-2-yl] acetate
|
CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O
| 2,342
| null | 1
|
InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 162
| 28
|
B3DB_classification_1679
|
emetine hydrochloride
|
(2s,3r,11bs)-2-[[(1r)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizine;hydrochloride
|
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21
| 10,219
| null | 0
|
InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
| -1
|
R1|R6|R27|R30|
|
training
| null | 162
| 28
|
B3DB_classification_1877
|
berupipam
|
(5s)-5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
|
CN1CCc2cc(Cl)c(O)cc2[C@@H](c2cc(Br)cc3c2OCC3)C1
| 66,002
| null | 1
|
InChI=1S/C19H19BrClNO2/c1-22-4-2-11-7-17(21)18(23)9-14(11)16(10-22)15-8-13(20)6-12-3-5-24-19(12)15/h6-9,16,23H,2-5,10H2,1H3/t16-/m0/s1
| -1
|
R1|R13|R6|R24|R27|R30|
|
training
| null | 162
| 28
|
B3DB_classification_1878
|
odapipam acetate
|
acetic acid;(5s)-8-chloro-5-(2,3-dihydro-1-benzofuran-7-yl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
|
CN1CCc2cc(Cl)c(O)cc2[C@@H](c2cccc3c2OCC3)C1
| 132,421
| null | 1
|
InChI=1S/C19H20ClNO2/c1-21-7-5-13-9-17(20)18(22)10-15(13)16(11-21)14-4-2-3-12-6-8-23-19(12)14/h2-4,9-10,16,22H,5-8,11H2,1H3/t16-/m1/s1
| -1
|
R1|R13|R27|R30|
|
training
| null | 162
| 28
|
B3DB_classification_1886
|
nomifensine
|
2-methyl-4-phenyl-3,4-dihydro-1h-isoquinolin-8-amine
|
CN1Cc2c(N)cccc2C(c2ccccc2)C1
| 4,528
| null | 1
|
InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 162
| 28
|
B3DB_classification_2036
|
tetrabenazine (tetrabenzine)
|
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
|
COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2
| 6,018
| null | 1
|
InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3
| -1
|
R1|R1|R19|R6|R14|R23|R27|R27|R27|R30|R30|
|
training
| null | 162
| 28
|
B3DB_classification_2038
|
trepipam (trimopam)
|
(5r)-7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
|
COc1cc2c(cc1OC)[C@@H](c1ccccc1)CN(C)CC2
| 91,277
| null | 1
|
InChI=1S/C19H23NO2/c1-20-10-9-15-11-18(21-2)19(22-3)12-16(15)17(13-20)14-7-5-4-6-8-14/h4-8,11-12,17H,9-10,13H2,1-3H3/t17-/m1/s1
| -1
|
R1|R27|R27|R30|R30|
|
training
| null | 162
| 28
|
B3DB_classification_2601
|
sch-23390
|
(5r)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
|
CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1
| 3,036,864
| null | 1
|
InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1
| -1
|
R7|
|
training
|
chemical name corrected
| 162
| 28
|
B3DB_classification_3069
|
(2s,3s,11bs)-benzquinamide
|
[(2s,3s,11bs)-3-(diethylcarbamoyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizin-2-yl] acetate
|
CCN(CC)C(=O)[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1OC(C)=O
| 9,548,764
| null | 1
|
InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3/t17-,18-,19-/m0/s1
| -1
|
R13|
|
training
| null | 162
| 28
|
B3DB_classification_3116
|
zinc11679768
|
(2s,3s,11bs)-2-[[(1s)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizine
|
CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1NCCc2cc(OC)c(OC)cc21
| 6,971,179
| null | 0
|
InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21+,24+,25+/m1/s1
| -1
|
R13|
|
training
| null | 162
| 28
|
B3DB_classification_3250
|
(-)-nomifensine
|
(4s)-2-methyl-4-phenyl-3,4-dihydro-1h-isoquinolin-8-amine
|
CN1Cc2c(N)cccc2[C@H](c2ccccc2)C1
| 55,993
| null | 1
|
InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3/t14-/m0/s1
| -1
|
R13|R27|R30|
|
training
| null | 162
| 28
|
B3DB_classification_3414
|
(3s,11bs)-tetrabenazine
|
(3s,11bs)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
|
COc1cc2c(cc1OC)[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2
| 11,634,155
| null | 1
|
InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m0/s1
| -1
|
R13|
|
training
| null | 162
| 28
|
B3DB_classification_3415
|
lopac-s-159
|
(5s)-7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
|
COc1cc2c(cc1OC)[C@H](c1ccccc1)CN(C)CC2
| 6,603,996
| null | 1
|
InChI=1S/C19H23NO2/c1-20-10-9-15-11-18(21-2)19(22-3)12-16(15)17(13-20)14-7-5-4-6-8-14/h4-8,11-12,17H,9-10,13H2,1-3H3/t17-/m0/s1
| -1
|
R13|R24|
|
training
| null | 162
| 28
|
B3DB_classification_4362
|
emetine
|
2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizine
|
CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21
| 9,426
| null | 0
|
InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3
| -1
|
R19|R27|
|
training
| null | 162
| 28
|
B3DB_classification_4477
|
berupipam
|
5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
|
CN1CCc2cc(Cl)c(O)cc2C(c2cc(Br)cc3c2OCC3)C1
| 9,931,305
| null | 1
|
InChI=1S/C19H19BrClNO2/c1-22-4-2-11-7-17(21)18(23)9-14(11)16(10-22)15-8-13(20)6-12-3-5-24-19(12)15/h6-9,16,23H,2-5,10H2,1H3
| -1
|
R19|R27|
|
training
| null | 162
| 28
|
B3DB_classification_4478
|
odapipam
|
8-chloro-5-(2,3-dihydro-1-benzofuran-7-yl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
|
CN1CCc2cc(Cl)c(O)cc2C(c2cccc3c2OCC3)C1
| 14,958,952
| null | 1
|
InChI=1S/C19H20ClNO2/c1-21-7-5-13-9-17(20)18(22)10-15(13)16(11-21)14-4-2-3-12-6-8-23-19(12)14/h2-4,9-10,16,22H,5-8,11H2,1H3
| -1
|
R19|R6|R27|
|
training
| null | 162
| 28
|
B3DB_classification_4557
|
trimopam
|
7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
|
COc1cc2c(cc1OC)C(c1ccccc1)CN(C)CC2
| 5,024
| null | 1
|
InChI=1S/C19H23NO2/c1-20-10-9-15-11-18(21-2)19(22-3)12-16(15)17(13-20)14-7-5-4-6-8-14/h4-8,11-12,17H,9-10,13H2,1-3H3
| -1
|
R19|R6|R27|
|
training
| null | 162
| 28
|
B3DB_classification_6243
|
nsc 108159
|
[(2r,3r,11bs)-3-(diethylcarbamoyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizin-2-yl] acetate
|
CCN(CC)C(=O)[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1OC(C)=O
| 23,615,589
| null | 1
|
InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3/t17-,18+,19-/m1/s1
| null |
R24|
|
training
| null | 162
| 28
|
B3DB_classification_6319
|
gnf-pf-138
|
(2s,3r,11bs)-2-[[(1s)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizine
|
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1NCCc2cc(OC)c(OC)cc21
| 164,646
| null | 0
|
InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24-,25-/m0/s1
| null |
R24|
|
training
| null | 162
| 28
|
B3DB_classification_6405
|
odapipam
|
(5r)-8-chloro-5-(2,3-dihydro-1-benzofuran-7-yl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
|
CN1CCc2cc(Cl)c(O)cc2[C@H](c2cccc3c2OCC3)C1
| 44,150,270
| null | 1
|
InChI=1S/C19H20ClNO2/c1-21-7-5-13-9-17(20)18(22)10-15(13)16(11-21)14-4-2-3-12-6-8-23-19(12)14/h2-4,9-10,16,22H,5-8,11H2,1H3/t16-/m0/s1
| null |
R24|R27|R30|
|
training
| null | 162
| 28
|
B3DB_classification_6412
|
(r)-nomifensine
|
(4r)-2-methyl-4-phenyl-3,4-dihydro-1h-isoquinolin-8-amine
|
CN1Cc2c(N)cccc2[C@@H](c2ccccc2)C1
| 12,884,652
| null | 1
|
InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3/t14-/m1/s1
| null |
R24|
|
training
| null | 162
| 28
|
B3DB_classification_6516
|
tetrabenazine (tetrabenzine)
|
(3r,11bs)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
|
COc1cc2c(cc1OC)[C@@H]1CC(=O)[C@H](CC(C)C)CN1CC2
| 6,540,815
| null | 1
|
InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16+/m1/s1
| null |
R24|R27|R27|R30|
|
training
| null | 162
| 28
|
B3DB_classification_7137
|
benzquinamide
|
[(2r,3s,11br)-3-(diethylcarbamoyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizin-2-yl] acetate
|
CCN(CC)C(=O)[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1OC(C)=O
| 76,963,264
| null | 1
|
InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3/t17-,18+,19+/m0/s1
| null |
R27|R30|
|
training
| null | 162
| 28
|
B3DB_classification_7226
|
(2r,3r,11br)-2-[[(1r)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-yl]methyl]-3-ethyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2h-benzo[a]quinolizine
|
(2r,3r,11br)-2-[[(1r)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizine
|
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21
| 7,048,669
| null | 0
|
InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21+,24+,25+/m0/s1
| null |
R27|R30|
|
training
| null | 162
| 28
|
B3DB_classification_7301
|
berupipam
| null |
CN1CCc2cc(Cl)c(O)cc2[C@H](c2cc(Br)cc3c2OCC3)C1
| null | null | 1
|
InChI=1S/C19H19BrClNO2/c1-22-4-2-11-7-17(21)18(23)9-14(11)16(10-22)15-8-13(20)6-12-3-5-24-19(12)15/h6-9,16,23H,2-5,10H2,1H3/t16-/m1/s1
| null |
R27|R30|
|
training
| null | 162
| 28
|
B3DB_classification_7723
|
sch-23390
|
8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
|
CN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1
| 5,018
| null | 1
|
InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3
| null |
R29|
|
training
| null | 162
| 28
|
B3DB_classification_498
|
propene
|
prop-1-ene
|
C=CC
| 8,252
| -0.06
| 1
|
InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3
| null |
R3|R21|R25|R27|R38|R41|R43|R46|R47|R2|R2|R8|R27|R40|
|
training
| null | 163
| 1
|
B3DB_classification_502
|
pf-2545920
|
2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
|
Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
| 11,581,936
| -0.06
| 1
|
InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3
| null |
R47|
|
training
| null | 164
| 1
|
B3DB_classification_510
|
compound-4h
|
n-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(ethylaminomethyl)benzamide
|
CCNCc1ccc(C(=O)Nc2cc(C)n(Cc3cc(Cl)ccc3OCC(C)C)n2)cc1
| 24,894,000
| -0.05
| 1
|
InChI=1S/C25H31ClN4O2/c1-5-27-14-19-6-8-20(9-7-19)25(31)28-24-12-18(4)30(29-24)15-21-13-22(26)10-11-23(21)32-16-17(2)3/h6-13,17,27H,5,14-16H2,1-4H3,(H,28,29,31)
| null |
R18|R26|R27|
|
training
| null | 165
| 3
|
B3DB_classification_640
|
compound-10b
|
1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-n-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide
|
CNCc1ccc(NC(=O)c2cc(C)n(Cc3cc(Cl)ccc3OCc3ccccc3)n2)cc1
| 24,894,002
| 0.15
| 1
|
InChI=1S/C27H27ClN4O2/c1-19-14-25(27(33)30-24-11-8-20(9-12-24)16-29-2)31-32(19)17-22-15-23(28)10-13-26(22)34-18-21-6-4-3-5-7-21/h3-15,29H,16-18H2,1-2H3,(H,30,33)
| null |
R18|R26|R27|
|
training
| null | 165
| 3
|
B3DB_classification_721
|
chembl481689
|
n-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyrrolidin-1-ylmethyl)benzamide
|
Cc1cc(NC(=O)c2ccc(CN3CCCC3)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C
| 24,894,001
| 0.3
| 1
|
InChI=1S/C27H33ClN4O2/c1-19(2)18-34-25-11-10-24(28)15-23(25)17-32-20(3)14-26(30-32)29-27(33)22-8-6-21(7-9-22)16-31-12-4-5-13-31/h6-11,14-15,19H,4-5,12-13,16-18H2,1-3H3,(H,29,30,33)
| null |
R18|R26|R27|
|
training
| null | 165
| 3
|
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