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_399
|
quinidine
|
(s)-[(2r,5r)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
|
C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
| 5,953
| -0.21
| 1
|
InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19+,20-/m0/s1
| null |
R21|R8|
|
training
| null | 83
| 14
|
B3DB_classification_403
|
quinidine (quinine)
|
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol
|
C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12
| 1,065
| -0.2
| 1
|
InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3
| null |
R12|R36|R47|R27|R2|R2|R27|R40|R3|R4|
|
training
| null | 83
| 14
|
B3DB_classification_615
|
quinidine (quinine)
|
(5-ethenyl-2-bicyclo[2.2.2]octanyl)-(6-methoxyquinolin-4-yl)methanol
|
C=CC1CC2CCC1CC2C(O)c1ccnc2ccc(OC)cc12
| 5,009
| 0.1
| 1
|
InChI=1S/C21H25NO2/c1-3-13-10-15-5-4-14(13)11-18(15)21(23)17-8-9-22-20-7-6-16(24-2)12-19(17)20/h3,6-9,12-15,18,21,23H,1,4-5,10-11H2,2H3
| null |
R2|R2|R25|R27|R38|R41|R46|
|
training
| null | 83
| 14
|
B3DB_classification_1103
|
viqualine
|
4-[3-(3-ethenylpiperidin-4-yl)propyl]-6-methoxyquinoline
|
C=CC1CNCCC1CCCc1ccnc2ccc(OC)cc12
| 51,669
| null | 1
|
InChI=1S/C20H26N2O/c1-3-15-14-21-11-9-16(15)5-4-6-17-10-12-22-20-8-7-18(23-2)13-19(17)20/h3,7-8,10,12-13,15-16,21H,1,4-6,9,11,14H2,2H3
| -1
|
R1|R19|R19|R27|R27|R30|
|
training
| null | 83
| 14
|
B3DB_classification_1128
|
ivoqualine
|
4-[3-[(3s,4r)-3-ethenylpiperidin-4-yl]propyl]-6-methoxyquinoline
|
C=C[C@@H]1CNCC[C@H]1CCCc1ccnc2ccc(OC)cc12
| 3,038,482
| null | 1
|
InChI=1S/C20H26N2O/c1-3-15-14-21-11-9-16(15)5-4-6-17-10-12-22-20-8-7-18(23-2)13-19(17)20/h3,7-8,10,12-13,15-16,21H,1,4-6,9,11,14H2,2H3/t15-,16-/m1/s1
| -1
|
R1|R6|R24|R27|R30|
|
training
| null | 83
| 14
|
B3DB_classification_1129
|
quinine sulfate
|
(r)-[(2s,4r,5r)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
|
C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
| 441,073
| null | 0
|
InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14+,19-,20+/m0/s1
| -1
|
R1|R27|R30|
|
training
| null | 83
| 14
|
B3DB_classification_2658
|
quinidine
|
(s)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol
|
C=CC1CN2CCC1CC2[C@@H](O)c1ccnc2ccc(OC)cc12
| 3,036,746
| null | 0
|
InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13?,14?,19?,20-/m0/s1
| -1
|
R13|
|
training
| null | 83
| 14
|
B3DB_classification_2659
|
quinidine
|
(s)-[(2s)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
|
C=CC1CN2CCC1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
| 24,096,961
| null | 1
|
InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13?,14?,19-,20-/m0/s1
| -1
|
R13|
|
training
| null | 83
| 14
|
B3DB_classification_2682
|
4-[3-[(3s,4s)-3-ethenylpiperidin-4-yl]propyl]-6-methoxyquinoline
|
4-[3-[(3s,4s)-3-ethenylpiperidin-4-yl]propyl]-6-methoxyquinoline
|
C=C[C@@H]1CNCC[C@@H]1CCCc1ccnc2ccc(OC)cc12
| 92,225,650
| null | 1
|
InChI=1S/C20H26N2O/c1-3-15-14-21-11-9-16(15)5-4-6-17-10-12-22-20-8-7-18(23-2)13-19(17)20/h3,7-8,10,12-13,15-16,21H,1,4-6,9,11,14H2,2H3/t15-,16+/m1/s1
| -1
|
R13|R27|
|
training
| null | 83
| 14
|
B3DB_classification_4693
|
viqualine
|
4-[3-[(3r,4r)-3-ethenylpiperidin-4-yl]propyl]-6-methoxyquinoline
|
C=C[C@H]1CNCC[C@H]1CCCc1ccnc2ccc(OC)cc12
| 3,050,111
| null | 1
|
InChI=1S/C20H26N2O/c1-3-15-14-21-11-9-16(15)5-4-6-17-10-12-22-20-8-7-18(23-2)13-19(17)20/h3,7-8,10,12-13,15-16,21H,1,4-6,9,11,14H2,2H3/t15-,16+/m0/s1
| null |
R6|
|
training
| null | 83
| 14
|
B3DB_classification_6867
|
130-95-0
|
(s)-[(2r,4r,5s)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
|
C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
| 637,552
| null | 1
|
InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m1/s1
| null |
R27|
|
training
| null | 83
| 14
|
B3DB_classification_6868
|
cinchonidine
|
(s)-[(2s,4r,5s)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
|
C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccccc12
| 968,909
| null | 1
|
InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19+/m1/s1
| null |
R27|
|
training
| null | 83
| 14
|
B3DB_classification_6870
|
quinidine
|
(s)-[(2r,4r,5r)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
|
C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
| 3,032,576
| null | 1
|
InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14+,19+,20-/m0/s1
| null |
R27|
|
training
| null | 83
| 14
|
B3DB_classification_211
|
levocabastine hydrochloride
|
1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid
|
CC1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CCC1(C(=O)O)c1ccccc1
| 3,915
| -0.7
| 1
|
InChI=1S/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)
| null |
R2|R2|R25|R46|R47|
|
training
| null | 84
| 2
|
B3DB_classification_5520
|
levocabastine
|
(3s,4r)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid
|
C[C@@H]1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1
| 54,385
| null | 1
|
InChI=1S/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)/t19-,23?,25?,26-/m1/s1
| null |
R15|R50|
|
training
| null | 84
| 2
|
B3DB_classification_212
|
5-chloro-4-methyl-1,4-dihydroquinazolin-2-amine
|
5-chloro-4-methyl-1,4-dihydroquinazolin-2-amine
|
CC1N=C(N)Nc2cccc(Cl)c21
| 16,006,492
| -0.7
| 1
|
InChI=1S/C9H10ClN3/c1-5-8-6(10)3-2-4-7(8)13-9(11)12-5/h2-5H,1H3,(H3,11,12,13)
| null |
R2|R2|R20|R25|R46|
|
training
| null | 85
| 2
|
B3DB_classification_864
|
5-hydroxytryptamine (5-ht) receptor ligand 1b
|
5-chloro-n-(2,2-difluoroethyl)-4-methyl-3,4-dihydro-1h-quinazolin-2-imine
|
CC1NC(=NCC(F)F)Nc2cccc(Cl)c21
| 135,458,393
| 0.6
| 1
|
InChI=1S/C11H12ClF2N3/c1-6-10-7(12)3-2-4-8(10)17-11(16-6)15-5-9(13)14/h2-4,6,9H,5H2,1H3,(H2,15,16,17)
| null |
R2|R2|R20|R25|R27|R46|
|
training
| null | 85
| 2
|
B3DB_classification_214
|
mitratapid
|
2-[(2r)-butan-2-yl]-4-[4-[4-[4-[[(2s,4r)-2-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
|
CC[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](CSc6nncn6C)(c6ccc(Cl)cc6)O5)cc4)CC3)cc2)c1=O
| 213,047
| -0.7
| 1
|
InChI=1S/C36H41ClN8O4S/c1-4-26(2)45-35(46)44(25-39-45)31-11-9-29(10-12-31)42-17-19-43(20-18-42)30-13-15-32(16-14-30)47-21-33-22-48-36(49-33,27-5-7-28(37)8-6-27)23-50-34-40-38-24-41(34)3/h5-16,24-26,33H,4,17-23H2,1-3H3/t26-,33-,36-/m1/s1
| null |
R2|R2|R25|R46|
|
training
| null | 86
| 18
|
B3DB_classification_237
|
itraconazole
|
2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
|
CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
| 3,793
| -0.64
| 1
|
InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3
| null |
R26|
|
training
| null | 86
| 18
|
B3DB_classification_238
|
itraconazole
|
2-butan-2-yl-4-[4-[4-[4-[[(2r,4s)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
|
CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
| 55,283
| -0.64
| 1
|
InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1
| null |
R18|R27|
|
training
| null | 86
| 18
|
B3DB_classification_240
|
ketoconazole
|
1-[4-[4-[[(2s)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
|
CC(=O)N1CCN(c2ccc(OCC3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
| 16,757,695
| -0.63
| 1
|
InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23?,26-/m1/s1
| null |
R2|R2|R25|
|
training
| null | 86
| 18
|
B3DB_classification_364
|
ketoconazole
|
1-[4-[4-[[(2r,4s)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
|
CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
| 456,201
| -0.28
| 1
|
InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
| null |
R46|R20|
|
training
| null | 86
| 18
|
B3DB_classification_1261
|
terconazole
|
1-[4-[[(2r,4s)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine
|
CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
| 441,383
| null | 0
|
InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1
| -1
|
R1|R15|R27|R30|
|
training
| null | 86
| 18
|
B3DB_classification_2707
|
ketoconazole
|
1-[4-[4-[[(4s)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
|
CC(=O)N1CCN(c2ccc(OC[C@H]3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
| 73,951,506
| null | 0
|
InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26?/m0/s1
| -1
|
R13|
|
training
| null | 86
| 18
|
B3DB_classification_2814
|
1-[4-[[(4s)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine
|
1-[4-[[(4s)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine
|
CC(C)N1CCN(c2ccc(OC[C@H]3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
| 50,001
| null | 0
|
InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26?/m0/s1
| -1
|
R13|
|
training
| null | 86
| 18
|
B3DB_classification_3137
|
2-[(2s)-butan-2-yl]-4-[4-[4-[4-[[(4s)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
|
2-[(2s)-butan-2-yl]-4-[4-[4-[4-[[(4s)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
|
CC[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
| 153,052,542
| null | 0
|
InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25-,31-,35?/m0/s1
| -1
|
R13|
|
training
| null | 86
| 18
|
B3DB_classification_4154
|
cefazolin
|
1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
|
CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
| 3,823
| null | 0
|
InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3
| -1
|
R19|R19|R28|R14|R23|R27|R36|R36|
|
training
| null | 86
| 18
|
B3DB_classification_4695
|
ketoconazole
|
1-[4-[4-[[(2r)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
|
CC(=O)N1CCN(c2ccc(OCC3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
| 5,702,077
| null | 0
|
InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23?,26-/m0/s1
| null |
R6|R6|
|
training
| null | 86
| 18
|
B3DB_classification_5021
|
itraconazole
|
2-[(2r)-butan-2-yl]-4-[4-[4-[4-[[(2s,4r)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
|
CC[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
| 9,961,741
| null | 0
|
InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25-,31-,35-/m1/s1
| null |
R9|
|
training
| null | 86
| 18
|
B3DB_classification_5632
|
triaconazole
|
1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine
|
CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
| 5,404
| null | 0
|
InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3
| null |
R23|
|
training
| null | 86
| 18
|
B3DB_classification_5680
|
schembl3959596
|
4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-hydroxypentan-3-yl)-1,2,4-triazol-3-one
|
CCC(C(C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
| 21,910,730
| null | 0
|
InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3
| null |
R23|
|
training
| null | 86
| 18
|
B3DB_classification_6289
| null | null |
CC[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](CN6CN=CN6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
| null | null | 0
|
InChI=1S/C35H40Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22,24-25,31H,3,14-17,19-21,23H2,1-2H3,(H,38,39)/t25-,31-,35-/m1/s1
| null |
R24|
|
training
| null | 86
| 18
|
B3DB_classification_6881
|
ketoconazole
|
1-[4-[4-[[(2s,4r)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
|
CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
| 47,576
| null | 1
|
InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
| null |
R27|
|
training
| null | 86
| 18
|
B3DB_classification_7218
|
chembl1835949
|
2-[(2s)-butan-2-yl]-4-[4-[4-[4-[[(2s,4r)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
|
CC[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
| 24,867,300
| null | 1
|
InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25-,31+,35+/m0/s1
| null |
R27|
|
training
| null | 86
| 18
|
B3DB_classification_7219
|
itraconazole
|
2-[(2s)-butan-2-yl]-4-[4-[4-[4-[[(2r,4s)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
|
CC[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
| 14,179,013
| null | 0
|
InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25-,31-,35-/m0/s1
| null |
R27|R30|
|
training
| null | 86
| 18
|
B3DB_classification_227
|
y15
|
benzene-1,2,4,5-tetramine;tetrahydrochloride
|
Nc1cc(N)c(N)cc1N
| 78,261
| -0.67
| 1
|
InChI=1S/C6H10N4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H,7-10H2
| null |
R11|
|
training
| null | 87
| 1
|
B3DB_classification_233
|
y16
|
(4e)-4-[[3-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
|
Cc1cccc(COc2cccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)c2)c1
| 989,521
| -0.66
| 1
|
InChI=1S/C24H20N2O3/c1-17-7-5-9-19(13-17)16-29-21-12-6-8-18(14-21)15-22-23(27)25-26(24(22)28)20-10-3-2-4-11-20/h2-15H,16H2,1H3,(H,25,27)/b22-15+
| null |
R11|
|
training
| null | 88
| 1
|
B3DB_classification_234
|
schembl5010920
|
9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
|
O=C1NCC(c2ccccc2)C2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)O1
| 10,163,188
| -0.66
| 1
|
InChI=1S/C23H20F6N2O3/c24-22(25,26)16-10-15(11-17(12-16)23(27,28)29)19(32)31-8-6-21(7-9-31)18(13-30-20(33)34-21)14-4-2-1-3-5-14/h1-5,10-12,18H,6-9,13H2,(H,30,33)
| null |
R47|
|
training
| null | 89
| 1
|
B3DB_classification_241
|
jnj-5207787
| null |
CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc(C#N)c3)N3CCN(CCC4CCCC4)CC3)cc21
| null | -0.63
| 1
|
InChI=1S/C31H37N5O2/c1-24(37)35-16-14-28-10-11-29(22-30(28)35)36(31(38)12-9-26-7-4-8-27(21-26)23-32)34-19-17-33(18-20-34)15-13-25-5-2-3-6-25/h4,7-12,21-22,25H,2-3,5-6,13-20H2,1H3/b12-9+
| null |
R18|R26|R27|
|
training
| null | 90
| 1
|
B3DB_classification_243
|
darifenacin
|
2-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
|
NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCO3)C1
| 72,054
| -0.62
| 1
|
InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)
| null |
R2|R2|R25|R27|R43|R46|R47|R4|R40|
|
training
| null | 91
| 2
|
B3DB_classification_244
|
darifenacin
|
2-[(3s)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
|
NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
| 444,031
| -0.62
| 1
|
InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1
| null |
R8|R21|
|
training
| null | 91
| 2
|
B3DB_classification_246
|
s-methylisothiourea
|
methyl carbamimidothioate
|
CSC(=N)N
| 5,142
| -0.6
| 1
|
InChI=1S/C2H6N2S/c1-5-2(3)4/h1H3,(H3,3,4)
| null |
R3|R38|R18|R25|R26|R41|R40|R2|R2|R8|R21|R27|R27|R43|R46|R47|
|
training
| null | 92
| 2
|
B3DB_classification_5889
|
guanidine
|
guanidine
|
N=C(N)N
| 3,520
| null | 0
|
InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)
| null |
R23|
|
training
| null | 92
| 2
|
B3DB_classification_250
|
s 18986
|
(3as)-2,3,3a,4-tetrahydro-1h-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
|
O=S1(=O)N[C@H]2CCCN2c2ccccc21
| 637,863
| -0.6
| 1
|
InChI=1S/C10H12N2O2S/c13-15(14)9-5-2-1-4-8(9)12-7-3-6-10(12)11-15/h1-2,4-5,10-11H,3,6-7H2/t10-/m1/s1
| null |
R18|R26|R27|
|
training
| null | 93
| 1
|
B3DB_classification_252
|
schembl6949469
|
2-methyl-5-nitro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1h-pyrimidin-6-one
|
Cc1nc(N2CCc3ccccc3CC2)c([N+](=O)[O-])c(=O)[nH]1
| 135,819,130
| -0.59
| 1
|
InChI=1S/C15H16N4O3/c1-10-16-14(13(19(21)22)15(20)17-10)18-8-6-11-4-2-3-5-12(11)7-9-18/h2-5H,6-9H2,1H3,(H,16,17,20)
| null |
R47|
|
training
| null | 94
| 5
|
B3DB_classification_558
|
schembl6949318
|
1-(2-hydroxyethyl)-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
|
N#Cc1c(N2CCc3ccccc3CC2)ncn(CCO)c1=O
| 9,796,717
| 0
| 1
|
InChI=1S/C17H18N4O2/c18-11-15-16(19-12-21(9-10-22)17(15)23)20-7-5-13-3-1-2-4-14(13)6-8-20/h1-4,12,22H,5-10H2
| null |
R47|
|
training
| null | 94
| 5
|
B3DB_classification_582
|
schembl6946348
|
3-ethyl-2-methyl-5-nitro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-one
|
CCn1c(C)nc(N2CCc3ccccc3CC2)c([N+](=O)[O-])c1=O
| 9,840,385
| 0.04
| 1
|
InChI=1S/C17H20N4O3/c1-3-20-12(2)18-16(15(17(20)22)21(23)24)19-10-8-13-6-4-5-7-14(13)9-11-19/h4-7H,3,8-11H2,1-2H3
| null |
R47|
|
training
| null | 94
| 5
|
B3DB_classification_671
|
schembl4414781
|
6-[4-(4-fluorophenyl)piperidin-1-yl]-3-(2-methoxyethyl)-2-methyl-5-nitropyrimidin-4-one
|
COCCn1c(C)nc(N2CCC(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1=O
| 10,178,470
| 0.2
| 1
|
InChI=1S/C19H23FN4O4/c1-13-21-18(17(24(26)27)19(25)23(13)11-12-28-2)22-9-7-15(8-10-22)14-3-5-16(20)6-4-14/h3-6,15H,7-12H2,1-2H3
| null |
R47|
|
training
| null | 94
| 5
|
B3DB_classification_869
|
schembl6947600
|
2-methyl-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1-(2,2,2-trifluoroethyl)pyrimidine-5-carbonitrile
|
Cc1nc(N2CCc3ccccc3CC2)c(C#N)c(=O)n1CC(F)(F)F
| 22,004,013
| 0.6
| 1
|
InChI=1S/C18H17F3N4O/c1-12-23-16(15(10-22)17(26)25(12)11-18(19,20)21)24-8-6-13-4-2-3-5-14(13)7-9-24/h2-5H,6-9,11H2,1H3
| null |
R47|
|
training
| null | 94
| 5
|
B3DB_classification_254
|
chembl2096766
|
2-(4-phenylmethoxyphenyl)-n-[1-(2-pyrrolidin-1-ylethyl)indol-6-yl]acetamide
|
O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccc2ccn(CCN3CCCC3)c2c1
| 70,691,333
| -0.59
| 1
|
InChI=1S/C29H31N3O2/c33-29(20-23-8-12-27(13-9-23)34-22-24-6-2-1-3-7-24)30-26-11-10-25-14-17-32(28(25)21-26)19-18-31-15-4-5-16-31/h1-3,6-14,17,21H,4-5,15-16,18-20,22H2,(H,30,33)
| null |
R25|
|
training
| null | 95
| 2
|
B3DB_classification_412
|
indole-based mchr1 antagonist(7a)
|
2-(4-phenylmethoxyphenyl)-n-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]acetamide
|
O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccc2cnn(CCN3CCCC3)c2c1
| 11,775,399
| -0.2
| 1
|
InChI=1S/C28H30N4O2/c33-28(18-22-8-12-26(13-9-22)34-21-23-6-2-1-3-7-23)30-25-11-10-24-20-29-32(27(24)19-25)17-16-31-14-4-5-15-31/h1-3,6-13,19-20H,4-5,14-18,21H2,(H,30,33)
| null |
R2|R2|R20|R25|R27|R46|
|
training
| null | 95
| 2
|
B3DB_classification_258
|
chembl195725
|
oxolan-3-yl n-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
|
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1
| 2,177
| -0.56
| 1
|
InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)
| null |
R4|R40|R43|R47|
|
training
| null | 96
| 6
|
B3DB_classification_259
|
ncgc00159461-02
|
[(3r)-oxolan-3-yl] n-[(2s,3r)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
|
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
| 10,885,665
| -0.56
| 1
|
InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23+,24-/m1/s1
| null |
R2|R2|R25|R46|
|
training
| null | 96
| 6
|
B3DB_classification_260
|
amprenavir
|
[(3s)-oxolan-3-yl] n-[(2s,3r)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
|
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
| 65,016
| -0.56
| 1
|
InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
| null |
R8|R21|
|
training
| null | 96
| 6
|
B3DB_classification_2807
| null | null |
CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1
| null | null | 1
|
InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21?,23-,24-/m0/s1
| -1
|
R13|
|
training
| null | 96
| 6
|
B3DB_classification_5122
|
schembl10264224
|
oxolan-3-yl n-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamate
|
CC(C)CN(CC(OP(=O)(O)O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1
| 11,284,707
| null | 0
|
InChI=1S/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32)
| null |
R14|R23|
|
training
| null | 96
| 6
|
B3DB_classification_5629
|
darunavir
|
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl n-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
|
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1
| 23,545,473
| null | 0
|
InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)
| null |
R23|
|
training
| null | 96
| 6
|
B3DB_classification_263
|
paclitaxel
| null |
CC(=O)OC1C(=O)[C@@]2(C)[C@H](C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)C1(OC(C)=O)CO[C@@H]1C[C@@H]2O
| null | -0.55
| 1
|
InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35?,36+,37?,38-,40?,45+,46?,47+/m0/s1
| null |
R25|
|
training
| null | 97
| 14
|
B3DB_classification_347
|
paclitaxel
|
[4,12-diacetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
|
CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C
| 4,666
| -0.3
| 1
|
InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)
| null |
R47|
|
training
| null | 97
| 14
|
B3DB_classification_657
|
4-fluoropaclitaxel
| null |
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H]([C@@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@@H](O)[C@H](NC(=O)c4ccc(F)cc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
| null | 0.19
| 1
|
InChI=1S/C47H50FNO14/c1-24-31(61-43(57)36(53)35(27-13-9-7-10-14-27)49-41(55)28-17-19-30(48)20-18-28)22-47(58)40(62-42(56)29-15-11-8-12-16-29)38-45(6,32(52)21-33-46(38,23-59-33)63-26(3)51)39(54)37(60-25(2)50)34(24)44(47,4)5/h7-20,31-33,35-38,40,52-53,58H,21-23H2,1-6H3,(H,49,55)/t31-,32-,33+,35+,36-,37+,38-,40+,45-,46-,47+/m0/s1
| null |
R25|
|
training
| null | 97
| 14
|
B3DB_classification_658
|
4-fluoropaclitaxel
|
[(1s,2s,3r,4s,7r,9s,10s,12r,15s)-4,12-diacetyloxy-15-[(2r,3s)-3-[(4-fluorobenzoyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
|
CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccc(F)cc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
| 44,297,352
| 0.19
| 1
|
InChI=1S/C47H50FNO14/c1-24-31(61-43(57)36(53)35(27-13-9-7-10-14-27)49-41(55)28-17-19-30(48)20-18-28)22-47(58)40(62-42(56)29-15-11-8-12-16-29)38-45(6,32(52)21-33-46(38,23-59-33)63-26(3)51)39(54)37(60-25(2)50)34(24)44(47,4)5/h7-20,31-33,35-38,40,52-53,58H,21-23H2,1-6H3,(H,49,55)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
| null |
R20|
|
training
| null | 97
| 14
|
B3DB_classification_1198
|
docetaxel
|
[(1s,2s,3r,4s,7r,9s,10s,12r,15s)-4-acetyloxy-1,9,12-trihydroxy-15-[(2r,3s)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
|
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
| 148,124
| null | 0
|
InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1
| -1
|
R1|R27|R30|
|
training
| null | 97
| 14
|
B3DB_classification_1199
|
paclitaxel
|
[(1s,2s,4s,7r,9s,10s,12r,15s)-4,12-diacetyloxy-15-[(2r,3s)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
|
CC(=O)O[C@H]1C(=O)[C@@]2(C)C([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
| 441,276
| null | 0
|
InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1
| -1
|
R1|R6|R6|R27|R30|
|
training
| null | 97
| 14
|
B3DB_classification_2710
| null | null |
CC(=O)OC12CO[C@H]1C[C@H](O)C1(C)C(=O)[C@@H](O)C3=C(C)[C@@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)CC(O)([C@@H](OC(=O)c4ccccc4)[C@@H]21)C3(C)C
| null | null | 0
|
InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28-,30-,31-,32-,33+,35-,41?,42?,43?/m0/s1
| -1
|
R13|
|
training
| null | 97
| 14
|
B3DB_classification_2753
| null | null |
CC(=O)O[C@@H]1C(=O)C2(C)[C@@H](O)C[C@@H]3OCC3(OC(C)=O)[C@@H]2[C@H](OC(=O)c2ccccc2)C2(O)C[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C
| null | null | 0
|
InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33-,35-,36-,37-,38+,40-,45?,46?,47?/m0/s1
| -1
|
R13|
|
training
| null | 97
| 14
|
B3DB_classification_4159
|
docetaxel
|
[4-acetyloxy-1,9,12-trihydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
|
CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C
| 3,143
| null | 0
|
InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)
| -1
|
R19|R27|
|
training
| null | 97
| 14
|
B3DB_classification_4721
|
docetaxel
|
[(1s,2s,4s,7r,9s,10s,12r,15s)-4-acetyloxy-1,9,12-trihydroxy-15-[(2r,3s)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
|
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)C12)C3(C)C
| 9,877,265
| null | 0
|
InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33?,35-,41+,42-,43+/m0/s1
| null |
R6|R6|
|
training
| null | 97
| 14
|
B3DB_classification_6051
| null | null |
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@@]2(O)C[C@@H](OC(=O)[C@@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)[C@@H](C)[C@@H]1C2(C)C
| null | null | 0
|
InChI=1S/C47H53NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,25,31-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t25-,31-,32-,33-,34+,35+,36+,37-,38+,40+,45-,46-,47+/m1/s1
| null |
R24|
|
training
| null | 97
| 14
|
B3DB_classification_6055
| null | null |
CC(=O)O[C@]12CO[C@H]1C[C@H](O)[C@]1(C)C(=O)[C@H](O)[C@H]3[C@@H](C)[C@@H](OC(=O)[C@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
| null | null | 0
|
InChI=1S/C43H55NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,22,26-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t22-,26-,27-,28-,29+,30+,31+,32+,33-,35-,41-,42+,43+/m0/s1
| null |
R24|
|
training
| null | 97
| 14
|
B3DB_classification_6922
|
docetaxel
| null |
CC(=O)O[C@@]12CO[C@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]21)C3(C)C
| null | null | 0
|
InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27+,28+,30+,31-,32-,33-,35+,41-,42+,43-/m1/s1
| null |
R27|R30|
|
training
| null | 97
| 14
|
B3DB_classification_6925
|
paclitaxel
| null |
CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H](OC(=O)c2ccccc2)[C@@]2(O)C[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C
| null | null | 0
|
InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33-,35+,36-,37-,38+,40-,45+,46+,47+/m1/s1
| null |
R27|R30|
|
training
| null | 97
| 14
|
B3DB_classification_265
|
zolpidem
| null |
CC1=CN2C(CC(=O)N(C)C)=C(c3ccc(C)cc3)NC2C=C1
| null | -0.54
| 1
|
InChI=1S/C19H23N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12,17,20H,11H2,1-4H3
| null |
R2|R2|R25|R46|
|
training
| null | 98
| 6
|
B3DB_classification_286
|
zolpidem
|
n,n-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide
|
Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
| 5,732
| -0.48
| 1
|
InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3
| null |
R18|R26|R27|R4|R21|R27|R43|R47|R50|R2|R2|R8|R27|R40|
|
training
| null | 98
| 6
|
B3DB_classification_1489
|
saripidem
|
n-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-n-methylbutanamide
|
CCCC(=O)N(C)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12
| 3,058,746
| null | 1
|
InChI=1S/C19H20ClN3O/c1-3-6-18(24)22(2)13-16-19(14-8-10-15(20)11-9-14)21-17-7-4-5-12-23(16)17/h4-5,7-12H,3,6,13H2,1-2H3
| -1
|
R1|R13|R19|R6|R24|R27|R27|R27|R30|R30|
|
training
| null | 98
| 6
|
B3DB_classification_1557
|
alpidem
|
2-[6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-n,n-dipropylacetamide
|
CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12
| 54,897
| null | 1
|
InChI=1S/C21H23Cl2N3O/c1-3-11-25(12-4-2)20(27)13-18-21(15-5-7-16(22)8-6-15)24-19-10-9-17(23)14-26(18)19/h5-10,14H,3-4,11-13H2,1-2H3
| -1
|
R1|R13|R19|R6|R14|R23|R24|R27|R27|R27|R30|R30|
|
training
| null | 98
| 6
|
B3DB_classification_6165
| null | null |
CC1=CN2C(CC(=O)N(C)C)=C(c3ccc(C)cc3)N[C@@H]2C=C1
| null | null | 1
|
InChI=1S/C19H23N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12,17,20H,11H2,1-4H3/t17-/m0/s1
| null |
R24|
|
training
| null | 98
| 6
|
B3DB_classification_7111
|
2-(p-methylphenyl)-6-methylimidazo[1,2-a]pyridine 3-(1-(dipropylamino)acetaldehyde)
|
2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-n,n-dipropylacetamide
|
CCCN(CCC)C(=O)Cc1c(-c2ccc(C)cc2)nc2ccc(C)cn12
| 102,204,343
| null | 1
|
InChI=1S/C23H29N3O/c1-5-13-25(14-6-2)22(27)15-20-23(19-10-7-17(3)8-11-19)24-21-12-9-18(4)16-26(20)21/h7-12,16H,5-6,13-15H2,1-4H3
| null |
R27|
|
training
| null | 98
| 6
|
B3DB_classification_266
|
515134-70-0
|
n-cyclopropyl-3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylbenzamide
|
Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
| 24,856,363
| -0.52
| 1
|
InChI=1S/C22H24N2O2/c1-14-2-5-18(22(26)24-19-10-11-19)12-20(14)16-6-8-17(9-7-16)21(25)23-13-15-3-4-15/h2,5-9,12,15,19H,3-4,10-11,13H2,1H3,(H,23,25)(H,24,26)
| null |
R18|R26|R27|
|
training
| null | 99
| 1
|
B3DB_classification_267
|
acetazolamide
|
n-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
|
CC(=O)Nc1nnc(S(N)(=O)=O)s1
| 1,986
| -0.52
| 1
|
InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
| null |
R18|R26|R27|
|
training
| null | 100
| 1
|
B3DB_classification_273
|
bis(chloroethyl)nitrosourea (carmustine) (bcnu)
|
1,3-bis(2-chloroethyl)-1-nitrosourea
|
O=NN(CCCl)C(=O)NCCCl
| 2,578
| -0.52
| 1
|
InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)
| null |
R3|R11|R12|R17|R21|R25|R27|R35|R36|R38|R41|R43|R46|R47|R48|R49|R2|R2|R8|R27|R40|
|
training
| null | 101
| 2
|
B3DB_classification_2496
|
lomustine
|
1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea
|
O=NN(CCCl)C(=O)NC1CCCCC1
| 3,950
| null | 1
|
InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)
| -1
|
R1|R19|R28|R9|R24|R27|R27|R30|R36|
|
training
| null | 101
| 2
|
B3DB_classification_274
|
besonprodil
|
6-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethylsulfinyl]-3h-1,3-benzoxazol-2-one
|
O=c1[nH]c2ccc([S+]([O-])CCN3CCC(Cc4ccc(F)cc4)CC3)cc2o1
| 156,328
| -0.52
| 1
|
InChI=1S/C21H23FN2O3S/c22-17-3-1-15(2-4-17)13-16-7-9-24(10-8-16)11-12-28(26)18-5-6-19-20(14-18)27-21(25)23-19/h1-6,14,16H,7-13H2,(H,23,25)
| null |
R47|
|
training
| null | 102
| 1
|
B3DB_classification_275
|
chembl2111136
|
4-butyl-5-hydroxy-1,2-diphenylpyrazol-3-one
|
CCCCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O
| 31,113
| -0.52
| 1
|
InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,22H,2-3,14H2,1H3
| null |
R2|R2|R27|
|
training
| null | 103
| 17
|
B3DB_classification_279
|
phenylbutazone
|
4-butyl-1,2-diphenylpyrazolidine-3,5-dione
|
CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
| 4,781
| -0.5
| 1
|
InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3
| null |
R2|R2|R3|R11|R12|R18|R21|R25|R26|R27|R27|R27|R35|R36|R38|R39|R41|R43|R46|R47|R50|R8|R40|R5|R44|
|
training
| null | 103
| 17
|
B3DB_classification_1608
|
ethotoin
|
3-ethyl-5-phenylimidazolidine-2,4-dione
|
CCN1C(=O)NC(c2ccccc2)C1=O
| 3,292
| null | 1
|
InChI=1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)
| -1
|
R1|R19|R6|R14|R23|R27|R27|R30|
|
training
| null | 103
| 17
|
B3DB_classification_1802
|
phensuximide
|
1-methyl-3-phenylpyrrolidine-2,5-dione
|
CN1C(=O)CC(c2ccccc2)C1=O
| 6,839
| null | 1
|
InChI=1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
| -1
|
R1|R19|R6|R14|R23|R27|R27|R30|
|
training
| null | 103
| 17
|
B3DB_classification_2341
|
suclofenide
|
3-chloro-4-(2,5-dioxo-3-phenylpyrrolidin-1-yl)benzenesulfonamide
|
NS(=O)(=O)c1ccc(N2C(=O)CC(c3ccccc3)C2=O)c(Cl)c1
| 72,094
| null | 1
|
InChI=1S/C16H13ClN2O4S/c17-13-8-11(24(18,22)23)6-7-14(13)19-15(20)9-12(16(19)21)10-4-2-1-3-5-10/h1-8,12H,9H2,(H2,18,22,23)
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 103
| 17
|
B3DB_classification_3078
|
(s)-ethotoin
|
(5s)-3-ethyl-5-phenylimidazolidine-2,4-dione
|
CCN1C(=O)N[C@@H](c2ccccc2)C1=O
| 6,604,216
| null | 1
|
InChI=1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)/t9-/m0/s1
| -1
|
R13|R24|
|
training
| null | 103
| 17
|
B3DB_classification_3207
|
2,5-pyrrolidinedione, 1-methyl-3-phenyl-, (3s)-
|
(3s)-1-methyl-3-phenylpyrrolidine-2,5-dione
|
CN1C(=O)C[C@@H](c2ccccc2)C1=O
| 12,309,608
| null | 1
|
InChI=1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/t9-/m0/s1
| -1
|
R13|
|
training
| null | 103
| 17
|
B3DB_classification_3692
|
zinc1842729
|
3-chloro-4-[(3s)-2,5-dioxo-3-phenylpyrrolidin-1-yl]benzenesulfonamide
|
NS(=O)(=O)c1ccc(N2C(=O)C[C@@H](c3ccccc3)C2=O)c(Cl)c1
| 76,963,783
| null | 1
|
InChI=1S/C16H13ClN2O4S/c17-13-8-11(24(18,22)23)6-7-14(13)19-15(20)9-12(16(19)21)10-4-2-1-3-5-10/h1-8,12H,9H2,(H2,18,22,23)/t12-/m0/s1
| -1
|
R13|
|
training
| null | 103
| 17
|
B3DB_classification_5192
|
oxyphenbutazone
|
4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione
|
CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
| 4,641
| null | 0
|
InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3
| null |
R14|
|
training
| null | 103
| 17
|
B3DB_classification_5692
|
phenylbutazone
|
1,2-diphenyl-4-propylpyrazolidine-3,5-dione
|
CCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
| 201,492
| null | 0
|
InChI=1S/C18H18N2O2/c1-2-9-16-17(21)19(14-10-5-3-6-11-14)20(18(16)22)15-12-7-4-8-13-15/h3-8,10-13,16H,2,9H2,1H3
| null |
R23|
|
training
| null | 103
| 17
|
B3DB_classification_6380
|
phensuximide
|
(3r)-1-methyl-3-phenylpyrrolidine-2,5-dione
|
CN1C(=O)C[C@H](c2ccccc2)C1=O
| 6,604,215
| null | 1
|
InChI=1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/t9-/m1/s1
| null |
R24|R27|R30|
|
training
| null | 103
| 17
|
B3DB_classification_6717
|
suclofenide
|
3-chloro-4-[(3r)-2,5-dioxo-3-phenylpyrrolidin-1-yl]benzenesulfonamide
|
NS(=O)(=O)c1ccc(N2C(=O)C[C@H](c3ccccc3)C2=O)c(Cl)c1
| 76,963,782
| null | 1
|
InChI=1S/C16H13ClN2O4S/c17-13-8-11(24(18,22)23)6-7-14(13)19-15(20)9-12(16(19)21)10-4-2-1-3-5-10/h1-8,12H,9H2,(H2,18,22,23)/t12-/m1/s1
| null |
R24|R27|R30|
|
training
| null | 103
| 17
|
B3DB_classification_6970
|
feprazone
|
4-(3-methylbut-2-enyl)-1,2-diphenylpyrazolidine-3,5-dione
|
CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
| 35,455
| null | 1
|
InChI=1S/C20H20N2O2/c1-15(2)13-14-18-19(23)21(16-9-5-3-6-10-16)22(20(18)24)17-11-7-4-8-12-17/h3-13,18H,14H2,1-2H3
| null |
R27|
|
training
| null | 103
| 17
|
B3DB_classification_7106
| null | null |
CCCC[C@@H]1C(=O)C(=O)N(c2ccccc2)N1c1ccccc1
| null | null | 1
|
InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)19(23)21(16-12-8-5-9-13-16)20(17)15-10-6-4-7-11-15/h4-13,17H,2-3,14H2,1H3/t17-/m1/s1
| null |
R27|
|
training
| null | 103
| 17
|
B3DB_classification_7107
|
schembl25856
|
(4r)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione
|
CCCC[C@@H]1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
| 6,999,979
| null | 1
|
InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3/t17-/m1/s1
| null |
R27|
|
training
| null | 103
| 17
|
B3DB_classification_7154
|
(r)-ethotoin
|
(5r)-3-ethyl-5-phenylimidazolidine-2,4-dione
|
CCN1C(=O)N[C@H](c2ccccc2)C1=O
| 12,309,784
| null | 1
|
InChI=1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)/t9-/m1/s1
| null |
R27|R30|
|
training
| null | 103
| 17
|
B3DB_classification_7800
|
sulfinpyrazone
|
4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione
|
O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
| 5,342
| null | 0
|
InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2
| null |
R14|R15|R23|R27|
|
training
| null | 103
| 17
|
B3DB_classification_280
|
gefitinib
|
n-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
|
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
| 123,631
| -0.5
| 1
|
InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
| null |
R2|R2|R20|R25|R27|R46|
|
training
| null | 104
| 3
|
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