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_5806
|
bosutinib
|
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
|
COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
| 5,328,940
| null | 0
|
InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
| null |
R23|
|
training
| null | 104
| 3
|
B3DB_classification_6797
|
tarceva, erlotinib
|
n-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
|
C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
| 176,870
| null | 1
|
InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
| null |
R26|
|
training
| null | 104
| 3
|
B3DB_classification_283
|
isotretinoin (13-cis-retinoic acid)
|
(2z,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
|
CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1
| 5,282,379
| -0.49
| 1
|
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-
| null |
R40|
|
training
| null | 105
| 13
|
B3DB_classification_284
|
11-cis retinoic acid
|
3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
|
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O
| 5,538
| -0.49
| 1
|
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)
| null |
R2|R2|R8|R27|R21|R25|R27|R46|R47|
|
training
| null | 105
| 13
|
B3DB_classification_285
|
tretinoin
|
(2e,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
|
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
| 444,795
| -0.49
| 1
|
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
| null |
R43|
|
training
| null | 105
| 13
|
B3DB_classification_5131
|
beta-carotene
|
1,3,3-trimethyl-2-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
|
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
| 573
| null | 0
|
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3
| null |
R14|
|
training
| null | 105
| 13
|
B3DB_classification_5195
|
retinol palmitate
|
[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexadecanoate
|
CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
| 5,058
| null | 0
|
InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3
| null |
R14|
|
training
| null | 105
| 13
|
B3DB_classification_5231
|
9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid ethyl ester
|
ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
|
CCOC(=O)C=C(C)C=CC=C(C)C=Cc1c(C)cc(OC)c(C)c1C
| 3,312
| null | 0
|
InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3
| null |
R14|
|
training
| null | 105
| 13
|
B3DB_classification_5303
|
9-cis acitretin
|
9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
|
COc1cc(C)c(C=CC(C)=CC=CC(C)=CC(=O)O)c(C)c1C
| 41,317
| null | 0
|
InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)
| null |
R14|
|
training
| null | 105
| 13
|
B3DB_classification_5666
|
xanthophyll
|
4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
|
CC1=CC(O)CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(O)CC1(C)C
| 5,368,396
| null | 0
|
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
| null |
R23|
|
training
| null | 105
| 13
|
B3DB_classification_5735
|
etretinate
|
ethyl (2e,4e,6e,8e)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
|
CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C
| 5,282,375
| null | 0
|
InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14+
| null |
R23|
|
training
| null | 105
| 13
|
B3DB_classification_5801
|
acitretin
|
(2e,4e,6e,8e)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
|
COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C
| 5,284,513
| null | 0
|
InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+
| null |
R23|
|
training
| null | 105
| 13
|
B3DB_classification_6875
| null | null |
CC(=CC(=O)O)/C=C/C=C(C)\C=C/C1=C(C)CCCC1(C)C
| null | null | 1
|
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11-,15-8-,16-14?
| null |
R27|
|
training
| null | 105
| 13
|
B3DB_classification_6876
| null | null |
CC(=CCO)/C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)C
| null | null | 1
|
InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8-,17-13?
| null |
R27|
|
training
| null | 105
| 13
|
B3DB_classification_7406
|
mls006011558
|
(4e,6e,8e)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
|
COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=CC(=O)O)c(C)c1C
| 40,466,945
| null | 1
|
InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12?
| null |
R27|
|
training
| null | 105
| 13
|
B3DB_classification_290
|
temozolomide
|
3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
|
Cn1nnc2c(C(N)=O)ncn2c1=O
| 5,394
| -0.47
| 1
|
InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)
| null |
R18|R26|R27|
|
training
| null | 106
| 1
|
B3DB_classification_291
|
chembl148058
|
4-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzamide
|
NC(=O)c1ccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)cc1
| 9,953,268
| -0.47
| 1
|
InChI=1S/C20H22F2N2O3S/c21-16-4-1-14(19(22)13-16)7-10-24-11-8-18(9-12-24)28(26,27)17-5-2-15(3-6-17)20(23)25/h1-6,13,18H,7-12H2,(H2,23,25)
| null |
R18|R26|R27|
|
training
| null | 107
| 2
|
B3DB_classification_998
|
compound 26
|
4-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile
|
N#Cc1ccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)cc1
| 9,908,431
| 1
| 1
|
InChI=1S/C20H20F2N2O2S/c21-17-4-3-16(20(22)13-17)7-10-24-11-8-19(9-12-24)27(25,26)18-5-1-15(14-23)2-6-18/h1-6,13,19H,7-12H2
| null |
R18|R26|R27|
|
training
| null | 107
| 2
|
B3DB_classification_293
|
y30
|
3-[(2s,3r)-2-(tert-butylcarbamoyl)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-4-oxo-1-azabicyclo[1.1.0]butan-2-yl]-6-chloro-1h-indole-2-carboxylic acid
|
CC(C)(C)NC(=O)[C@@]1(c2c(C(=O)O)[nH]c3cc(Cl)ccc23)N2C(=O)[C@]21c1ccc(OCc2ccc(Cl)cc2)cc1
| 138,105,873
| -0.46
| 1
|
InChI=1S/C30H25Cl2N3O5/c1-28(2,3)34-26(38)30(23-21-13-10-19(32)14-22(21)33-24(23)25(36)37)29(27(39)35(29)30)17-6-11-20(12-7-17)40-15-16-4-8-18(31)9-5-16/h4-14,33H,15H2,1-3H3,(H,34,38)(H,36,37)/t29-,30+,35?/m0/s1
| null |
R11|
|
training
| null | 108
| 1
|
B3DB_classification_299
|
-
| null |
CCCN(CCC)CCc1cc(O)c2c(c1)CC(=O)N2
| null | -0.43
| 1
|
InChI=1S/C16H24N2O2/c1-3-6-18(7-4-2)8-5-12-9-13-11-15(20)17-16(13)14(19)10-12/h9-10,19H,3-8,11H2,1-2H3,(H,17,20)
| null |
R2|R2|R8|R27|R48|
|
training
| null | 109
| 7
|
B3DB_classification_300
|
skf 89124
|
4-[2-(dipropylamino)ethyl]-7-hydroxy-1,3-dihydroindol-2-one
|
CCCN(CCC)CCc1ccc(O)c2c1CC(=O)N2
| 133,741
| -0.43
| 1
|
InChI=1S/C16H24N2O2/c1-3-8-18(9-4-2)10-7-12-5-6-14(19)16-13(12)11-15(20)17-16/h5-6,19H,3-4,7-11H2,1-2H3,(H,17,20)
| null |
R2|R2|R8|R27|R3|R18|R21|R25|R26|R27|R27|R35|R36|R38|R39|R41|R43|R46|R47|R49|R4|R40|R12|R20|R48|
|
training
| null | 109
| 7
|
B3DB_classification_660
|
ropinirole (skf101468)
|
4-[2-(dipropylamino)ethyl]-1,3-dihydroindol-2-one
|
CCCN(CCC)CCc1cccc2c1CC(=O)N2
| 5,095
| 0.2
| 1
|
InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)
| null |
R12|R48|R40|R8|R21|R27|R2|R2|R27|R3|R18|R25|R26|R27|R35|R36|R38|R41|R42|R43|R46|R47|R49|R4|
|
training
| null | 109
| 7
|
B3DB_classification_692
|
chembl368590
|
5-[2-(dipropylamino)ethyl]-1,3-dihydroindol-2-one
|
CCCN(CCC)CCc1ccc2c(c1)CC(=O)N2
| 44,383,796
| 0.25
| 1
|
InChI=1S/C16H24N2O/c1-3-8-18(9-4-2)10-7-13-5-6-15-14(11-13)12-16(19)17-15/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,17,19)
| null |
R2|R2|R8|R27|R48|
|
training
| null | 109
| 7
|
B3DB_classification_1095
|
1948-01-01 00:00:00
| null |
C=C1Cc2c(CCN(CCC)CCC)ccc(O)c2N1
| null | null | 1
|
InChI=1S/C17H26N2O/c1-4-9-19(10-5-2)11-8-14-6-7-16(20)17-15(14)12-13(3)18-17/h6-7,18,20H,3-5,8-12H2,1-2H3
| -1
|
R1|R19|R28|R9|R24|R27|R27|R30|R36|
|
training
| null | 109
| 7
|
B3DB_classification_3033
| null | null |
CCCN(CCC)CCc1ccc(O)c2c1CC(C)=N2
| null | null | 1
|
InChI=1S/C17H26N2O/c1-4-9-19(10-5-2)11-8-14-6-7-16(20)17-15(14)12-13(3)18-17/h6-7,20H,4-5,8-12H2,1-3H3
| -1
|
R13|
|
training
| null | 109
| 7
|
B3DB_classification_7114
|
schembl2942739
|
4-[2,2-bis(propylamino)ethyl]-1,3-dihydroindol-2-one
|
CCCNC(Cc1cccc2c1CC(=O)N2)NCCC
| 87,457,930
| null | 1
|
InChI=1S/C16H25N3O/c1-3-8-17-15(18-9-4-2)10-12-6-5-7-14-13(12)11-16(20)19-14/h5-7,15,17-18H,3-4,8-11H2,1-2H3,(H,19,20)
| null |
R27|
|
training
| null | 109
| 7
|
B3DB_classification_303
|
cycloleucine
|
1-aminocyclopentane-1-carboxylic acid
|
NC1(C(=O)O)CCCC1
| 2,901
| -0.43
| 1
|
InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)
| null |
R2|R2|R20|R25|R27|R46|
|
training
| null | 110
| 1
|
B3DB_classification_305
|
topotecan
|
(19s)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
|
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1
| 60,700
| -0.42
| 1
|
InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
| null |
R2|R2|R20|R25|R27|R46|
|
training
| null | 111
| 6
|
B3DB_classification_306
|
topotecan
| null |
CC[S@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(CN(C)C)c(O)cc3nc2-1
| null | -0.42
| 1
|
InChI=1S/C22H23N3O5S/c1-4-31(29)19-8-17-20-14(10-25(17)21(27)15(19)11-30-22(31)28)6-12-5-13(9-24(2)3)18(26)7-16(12)23-20/h5-8,26,29H,4,9-11H2,1-3H3
| null |
R18|R26|R27|
|
training
| null | 111
| 6
|
B3DB_classification_360
|
camptothecin
|
(19s)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
|
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
| 24,360
| -0.29
| 1
|
InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1
| null |
R2|R2|R20|R25|R27|R46|
|
training
| null | 111
| 6
|
B3DB_classification_361
|
camptothecin
| null |
CC[S@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
| null | -0.29
| 1
|
InChI=1S/C19H16N2O4S/c1-2-26(24)16-8-15-17-12(7-11-5-3-4-6-14(11)20-17)9-21(15)18(22)13(16)10-25-19(26)23/h3-8,24H,2,9-10H2,1H3
| null |
R18|R26|R27|
|
training
| null | 111
| 6
|
B3DB_classification_5179
|
candesartan
|
19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
|
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
| 2,538
| null | 0
|
InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3
| null |
R14|
|
training
| null | 111
| 6
|
B3DB_classification_5495
|
irinotecan
|
[(19s)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
|
CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
| 60,838
| null | 0
|
InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1
| null |
R15|
|
training
| null | 111
| 6
|
B3DB_classification_308
|
mgs0028
|
(1r,2s,5s,6s)-2-amino-6-fluoro-4-oxobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
|
N[C@@]1(C(=O)O)CC(=O)[C@@H]2[C@H]1[C@@]2(F)C(=O)O
| 9,837,317
| -0.41
| 1
|
InChI=1S/C8H8FNO5/c9-8(6(14)15)3-2(11)1-7(10,4(3)8)5(12)13/h3-4H,1,10H2,(H,12,13)(H,14,15)/t3-,4-,7+,8-/m1/s1
| null |
R2|R2|R20|R25|R27|R46|
|
training
| null | 112
| 1
|
B3DB_classification_311
|
acrylonitrile
|
prop-2-enenitrile
|
C=CC#N
| 7,855
| -0.4
| 1
|
InChI=1S/C3H3N/c1-2-3-4/h2H,1H2
| null |
R2|R2|R8|R27|R40|R3|R21|R25|R27|R38|R41|R43|R46|R47|
|
training
| null | 113
| 1
|
B3DB_classification_312
|
pf-4447943
|
6-[4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-1-(oxan-4-yl)-5h-pyrazolo[3,4-d]pyrimidin-4-one
|
CC1CN(Cc2ncccn2)CC1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
| 137,068,312
| -0.4
| 1
|
InChI=1S/C20H25N7O2/c1-13-10-26(12-17-21-5-2-6-22-17)11-16(13)18-24-19-15(20(28)25-18)9-23-27(19)14-3-7-29-8-4-14/h2,5-6,9,13-14,16H,3-4,7-8,10-12H2,1H3,(H,24,25,28)
| null |
R47|
|
training
| null | 114
| 1
|
B3DB_classification_316
|
tramiprosate, alzhemed
|
3-aminopropane-1-sulfonic acid
|
NCCCS(=O)(=O)O
| 1,646
| -0.4
| 1
|
InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)
| null |
R18|R26|R27|
|
training
| null | 115
| 1
|
B3DB_classification_318
|
compound 6h
|
5-cyclopropyl-2-(3,5-dimethoxyanilino)-7-[(1-hydroxy-3-methylbutan-2-yl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
|
COc1cc(Nc2nn3c(NC(CO)C(C)C)cc(C4CC4)nc3c2C(N)=O)cc(OC)c1
| 75,029,315
| -0.39
| 1
|
InChI=1S/C23H30N6O4/c1-12(2)18(11-30)26-19-10-17(13-5-6-13)27-23-20(21(24)31)22(28-29(19)23)25-14-7-15(32-3)9-16(8-14)33-4/h7-10,12-13,18,26,30H,5-6,11H2,1-4H3,(H2,24,31)(H,25,28)
| null |
R18|R26|R27|
|
training
| null | 116
| 1
|
B3DB_classification_319
|
sb 649915
|
6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4h-1,4-benzoxazin-3-one
|
Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
| 10,296,414
| -0.39
| 1
|
InChI=1S/C26H29N3O3/c1-18-5-7-21-22(27-18)3-2-4-24(21)31-14-13-29-11-9-19(10-12-29)15-20-6-8-25-23(16-20)28-26(30)17-32-25/h2-8,16,19H,9-15,17H2,1H3,(H,28,30)
| null |
R18|R26|R27|
|
training
| null | 117
| 2
|
B3DB_classification_626
|
chembl246597
|
4-methyl-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-1,4-benzoxazin-3-one
|
Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)N(C)C(=O)CO5)CC3)cccc2n1
| 10,114,480
| 0.11
| 1
|
InChI=1S/C27H31N3O3/c1-19-6-8-22-23(28-19)4-3-5-25(22)32-15-14-30-12-10-20(11-13-30)16-21-7-9-26-24(17-21)29(2)27(31)18-33-26/h3-9,17,20H,10-16,18H2,1-2H3
| null |
R18|R26|R27|
|
training
| null | 117
| 2
|
B3DB_classification_320
|
alpha-(4-pyridyl-1-oxide)-n-tert-butylnitrone
|
n-tert-butyl-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide
|
CC(C)(C)/[N+]([O-])=C/c1cc[n+]([O-])cc1
| 135,532,295
| -0.38
| 1
|
InChI=1S/C10H14N2O2/c1-10(2,3)12(14)8-9-4-6-11(13)7-5-9/h4-8H,1-3H3/b12-8-
| null |
R20|
|
training
| null | 118
| 6
|
B3DB_classification_321
|
alpha-(4-pyridyl-1-oxide)-n-tert-
butylnitrone
|
n-tert-butyl-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide
|
CC(C)(C)/[N+]([O-])=C\c1cc[n+]([O-])cc1
| 135,465,079
| -0.38
| 1
|
InChI=1S/C10H14N2O2/c1-10(2,3)12(14)8-9-4-6-11(13)7-5-9/h4-8H,1-3H3/b12-8+
| null |
R2|R2|R25|R27|R38|R40|R41|R43|R46|R47|R11|
|
training
| null | 118
| 6
|
B3DB_classification_542
|
phenyl-n-tert-butylnitrone
|
n-tert-butyl-1-phenylmethanimine oxide
|
CC(C)(C)/[N+]([O-])=C/c1ccccc1
| 638,877
| 0
| 1
|
InChI=1S/C11H15NO/c1-11(2,3)12(13)9-10-7-5-4-6-8-10/h4-9H,1-3H3/b12-9-
| null |
R20|R43|
|
training
| null | 118
| 6
|
B3DB_classification_583
|
phenyl-n-tert-butylnitrone (cid 10313352)
|
n-tert-butyl-1-phenylmethanimine oxide
|
CC(C)(C)/[N+]([O-])=C\c1ccccc1
| 10,313,352
| 0.05
| 1
|
InChI=1S/C11H15NO/c1-11(2,3)12(13)9-10-7-5-4-6-8-10/h4-9H,1-3H3/b12-9+
| null |
R2|R2|R21|R25|R27|R38|R41|R46|R47|R8|R40|
|
training
| null | 118
| 6
|
B3DB_classification_584
|
phenyl-n-tert-butylnitrone
|
n-tert-butyl-1-phenylmethanimine oxide
|
CC(C)(C)[N+]([O-])=Cc1ccccc1
| 4,390
| 0.05
| 1
|
InChI=1S/C11H15NO/c1-11(2,3)12(13)9-10-7-5-4-6-8-10/h4-9H,1-3H3
| null |
R27|R3|
|
training
| null | 118
| 6
|
B3DB_classification_2788
|
zinc5354935
|
tert-butyl-hydroxy-[(1-oxidopyridin-1-ium-4-yl)methylidene]azanium
|
CC(C)(C)[N+](O)=Cc1cc[n+]([O-])cc1
| 136,847,402
| null | 1
|
InChI=1S/C10H15N2O2/c1-10(2,3)12(14)8-9-4-6-11(13)7-5-9/h4-8,14H,1-3H3/q+1
| -1
|
R13|
|
training
| null | 118
| 6
|
B3DB_classification_322
|
alpha-(4-pyridyl-1-oxide)-n-tert-butylnitrone
|
tert-butyl-[(1-oxidopyridin-4-ylidene)methyl]-oxoazanium
|
CC(C)(C)[N+](=O)C=C1C=CN([O-])C=C1
| 92,375
| -0.38
| 1
|
InChI=1S/C10H14N2O2/c1-10(2,3)12(14)8-9-4-6-11(13)7-5-9/h4-8H,1-3H3
| null |
R8|R21|R27|R3|
|
training
| null | 119
| 1
|
B3DB_classification_323
|
nolpitantium
|
1-[(3s)-3-(3,4-dichlorophenyl)-3-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone;chloride
|
CC(C)Oc1cccc(CC(=O)N2CCC[C@](CC[N+]34CCC(c5ccccc5)(CC3)CC4)(c3ccc(Cl)c(Cl)c3)C2)c1
| 108,167
| -0.37
| 1
|
InChI=1S/C37H45Cl2N2O2/c1-28(2)43-32-11-6-8-29(24-32)25-35(42)40-19-7-14-37(27-40,31-12-13-33(38)34(39)26-31)18-23-41-20-15-36(16-21-41,17-22-41)30-9-4-3-5-10-30/h3-6,8-13,24,26,28H,7,14-23,25,27H2,1-2H3/q+1/t36?,37-,41?/m1/s1
| null |
R18|R27|R26|
|
training
| null | 120
| 1
|
B3DB_classification_327
|
liv-20a
|
benzyl 4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
|
O=C(OCc1ccccc1)N1CCC(CNc2ncccn2)CC1
| 9,923,385
| -0.37
| 1
|
InChI=1S/C18H22N4O2/c23-18(24-14-16-5-2-1-3-6-16)22-11-7-15(8-12-22)13-21-17-19-9-4-10-20-17/h1-6,9-10,15H,7-8,11-14H2,(H,19,20,21)
| null |
R18|R26|R27|
|
training
| null | 121
| 4
|
B3DB_classification_413
|
liv-21
|
benzyl 4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate
|
O=C(OCc1ccccc1)N1CCC(CNc2ccncn2)CC1
| 10,268,255
| -0.2
| 1
|
InChI=1S/C18H22N4O2/c23-18(24-13-16-4-2-1-3-5-16)22-10-7-15(8-11-22)12-20-17-6-9-19-14-21-17/h1-6,9,14-15H,7-8,10-13H2,(H,19,20,21)
| null |
R18|R26|R27|
|
training
| null | 121
| 4
|
B3DB_classification_529
|
chembl218017
|
benzyl 4-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
|
O=C(OCc1ccccc1)N1CCC(CNc2ccccn2)CC1
| 10,268,204
| -0.02
| 1
|
InChI=1S/C19H23N3O2/c23-19(24-15-17-6-2-1-3-7-17)22-12-9-16(10-13-22)14-21-18-8-4-5-11-20-18/h1-8,11,16H,9-10,12-15H2,(H,20,21)
| null |
R18|R26|R27|
|
training
| null | 121
| 4
|
B3DB_classification_637
|
chembl219060
|
benzyl 4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate
|
O=C(OCc1ccccc1)N1CCC(CNc2ccncc2)CC1
| 9,797,385
| 0.13
| 1
|
InChI=1S/C19H23N3O2/c23-19(24-15-17-4-2-1-3-5-17)22-12-8-16(9-13-22)14-21-18-6-10-20-11-7-18/h1-7,10-11,16H,8-9,12-15H2,(H,20,21)
| null |
R18|R26|R27|
|
training
| null | 121
| 4
|
B3DB_classification_334
|
cotinine
|
(5s)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one
|
CN1C(=O)CC[C@H]1c1cccnc1
| 854,019
| -0.32
| 1
|
InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
| null |
R11|
|
training
| null | 122
| 14
|
B3DB_classification_688
|
nicotine
|
3-(1-methylpyrrolidin-2-yl)pyridine
|
CN1CCCC1c1cccnc1
| 942
| 0.24
| 1
|
InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
| null |
R25|R41|R3|R38|R46|R47|R2|R2|R27|R40|R8|R21|R27|R43|R4|
|
training
| null | 122
| 14
|
B3DB_classification_733
|
494-97-3
|
3-pyrrolidin-2-ylpyridine
|
c1cncc(C2CCCN2)c1
| 412
| 0.32
| 1
|
InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2
| null |
R8|R40|R21|R27|R43|R4|
|
training
| null | 122
| 14
|
B3DB_classification_738
|
494-97-3
|
3-[(2s)-pyrrolidin-2-yl]pyridine
|
c1cncc([C@@H]2CCCN2)c1
| 91,462
| 0.32
| 1
|
InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/t9-/m0/s1
| null |
R2|R2|R25|R27|R46|
|
training
| null | 122
| 14
|
B3DB_classification_786
|
nicotine
|
3-[(2s)-1-methylpyrrolidin-2-yl]pyridine
|
CN1CCC[C@H]1c1cccnc1
| 89,594
| 0.4
| 1
|
InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
| null |
R42|
|
training
| null | 122
| 14
|
B3DB_classification_1804
|
cotinine
|
1-methyl-5-pyridin-3-ylpyrrolidin-2-one
|
CN1C(=O)CCC1c1cccnc1
| 408
| null | 1
|
InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3
| -1
|
R1|R19|R27|R27|R30|
|
training
| null | 122
| 14
|
B3DB_classification_3831
|
methyclothiazide
|
n-[(2s)-1-oxo-3-phenyl-1-[(2s)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
|
CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCC[C@H]2c2cccnc2)CC1
| 100,004,121
| null | 0
|
InChI=1S/C29H39N3O2/c1-21(2)23-13-15-24(16-14-23)28(33)31-26(19-22-9-4-3-5-10-22)29(34)32-18-7-6-12-27(32)25-11-8-17-30-20-25/h3-5,8-11,17,20-21,23-24,26-27H,6-7,12-16,18-19H2,1-2H3,(H,31,33)/t23?,24?,26-,27-/m0/s1
| -1
|
R16|R10|R10|
|
training
| null | 122
| 14
|
B3DB_classification_3959
|
gabapentin
|
(4r)-1-(4-methoxyphenyl)-4-[(2s)-2-pyridin-3-ylpiperidine-1-carbonyl]pyrrolidin-2-one
|
COc1ccc(N2C[C@H](C(=O)N3CCCC[C@H]3c3cccnc3)CC2=O)cc1
| 100,003,446
| null | 1
|
InChI=1S/C22H25N3O3/c1-28-19-9-7-18(8-10-19)25-15-17(13-21(25)26)22(27)24-12-3-2-6-20(24)16-5-4-11-23-14-16/h4-5,7-11,14,17,20H,2-3,6,12-13,15H2,1H3/t17-,20+/m1/s1
| -1
|
R16|R10|
|
training
| null | 122
| 14
|
B3DB_classification_4067
|
metoprolol
|
(1-methylindol-2-yl)-[(2s)-2-pyridin-3-ylpiperidin-1-yl]methanone
|
Cn1c(C(=O)N2CCCC[C@H]2c2cccnc2)cc2ccccc21
| 100,004,171
| null | 1
|
InChI=1S/C20H21N3O/c1-22-17-9-3-2-7-15(17)13-19(22)20(24)23-12-5-4-10-18(23)16-8-6-11-21-14-16/h2-3,6-9,11,13-14,18H,4-5,10,12H2,1H3/t18-/m0/s1
| -1
|
R16|R10|
|
training
| null | 122
| 14
|
B3DB_classification_4085
|
moclobemide
|
1-[(2s)-2-pyridin-3-ylpiperidin-1-yl]-2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)ethanone
|
O=C(Cc1csc(-n2cccc2)n1)N1CCCC[C@H]1c1cccnc1
| 100,004,235
| null | 1
|
InChI=1S/C19H20N4OS/c24-18(12-16-14-25-19(21-16)22-9-3-4-10-22)23-11-2-1-7-17(23)15-6-5-8-20-13-15/h3-6,8-10,13-14,17H,1-2,7,11-12H2/t17-/m0/s1
| -1
|
R16|R10|
|
training
| null | 122
| 14
|
B3DB_classification_4100
|
digoxin
|
1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl-[(2s)-2-pyridin-3-ylpiperidin-1-yl]methanone
|
O=C(c1n[nH]c2c1CCCCC2)N1CCCC[C@H]1c1cccnc1
| 100,003,062
| null | 0
|
InChI=1S/C19H24N4O/c24-19(18-15-8-2-1-3-9-16(15)21-22-18)23-12-5-4-10-17(23)14-7-6-11-20-13-14/h6-7,11,13,17H,1-5,8-10,12H2,(H,21,22)/t17-/m0/s1
| -1
|
R16|R10|R10|
|
training
| null | 122
| 14
|
B3DB_classification_5119
|
2-{[4-(methylethyl)cyclohexyl]carbonylamino}-3-phenylpropanoic acid
|
3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
|
CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1
| 4,443
| null | 0
|
InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)
| null |
R14|
|
training
| null | 122
| 14
|
B3DB_classification_6378
|
r-(+)-cotinine
|
(5r)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one
|
CN1C(=O)CC[C@@H]1c1cccnc1
| 21,907
| null | 1
|
InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m1/s1
| null |
R24|R27|
|
training
| null | 122
| 14
|
B3DB_classification_7287
|
(+)-nicotine
|
3-[(2r)-1-methylpyrrolidin-2-yl]pyridine
|
CN1CCC[C@@H]1c1cccnc1
| 157,672
| null | 1
|
InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m1/s1
| null |
R27|
|
training
| null | 122
| 14
|
B3DB_classification_349
|
dpdpe
| null |
CC1(C)SSC(C)(C)[C@@H](NC(=O)C(N)Cc2ccc(O)cc2)C(=O)NCC(=O)NC(Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
| null | -0.3
| 1
|
InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20?,21?,23-,24+/m0/s1
| null |
R2|R2|R27|R46|
|
training
| null | 123
| 2
|
B3DB_classification_350
|
dpdpe
|
(4s,7s,13s)-13-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
|
CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
| 104,787
| -0.3
| 1
|
InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21-,23-,24-/m0/s1
| null |
R20|R25|
|
training
| null | 123
| 2
|
B3DB_classification_351
|
theobromine
|
1,5-dimethyl-5h-pyrrolo[2,3-d]pyrimidine-2,4-dione
|
CC1C=Nc2c1c(=O)[nH]c(=O)n2C
| 89,332,960
| -0.3
| 1
|
InChI=1S/C8H9N3O2/c1-4-3-9-6-5(4)7(12)10-8(13)11(6)2/h3-4H,1-2H3,(H,10,12,13)
| null |
R18|R26|R27|
|
training
| null | 124
| 1
|
B3DB_classification_356
|
schembl5869149
|
4-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile
|
N#Cc1cc(C2=Nc3ccc(-c4ccccc4F)cc3NC(=O)C2)ccn1
| 22,224,963
| -0.3
| 1
|
InChI=1S/C21H13FN4O/c22-17-4-2-1-3-16(17)13-5-6-18-20(10-13)26-21(27)11-19(25-18)14-7-8-24-15(9-14)12-23/h1-10H,11H2,(H,26,27)
| null |
R47|
|
training
| null | 125
| 3
|
B3DB_classification_451
| null | null |
N#Cc1ccsc1C1=Nc2ccc(Cl)cc2NC(=O)C1
| null | -0.14
| 1
|
InChI=1S/C14H8ClN3OS/c15-9-1-2-10-11(5-9)18-13(19)6-12(17-10)14-8(7-16)3-4-20-14/h1-5H,6H2,(H,18,19)
| null |
R47|
|
training
| null | 125
| 3
|
B3DB_classification_725
|
chembl401446
|
3-[2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
|
N#Cc1cccc(C2=Nc3ccc(C#Cc4ccccc4)cc3NC(=O)C2)c1
| 9,820,321
| 0.3
| 1
|
InChI=1S/C24H15N3O/c25-16-19-7-4-8-20(13-19)22-15-24(28)27-23-14-18(11-12-21(23)26-22)10-9-17-5-2-1-3-6-17/h1-8,11-14H,15H2,(H,27,28)
| null |
R47|
|
training
| null | 125
| 3
|
B3DB_classification_357
|
ns 1738
|
1-(5-chloro-2-hydroxyphenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
|
O=C(Nc1cc(Cl)ccc1O)Nc1cc(C(F)(F)F)ccc1Cl
| 310,378
| -0.3
| 1
|
InChI=1S/C14H9Cl2F3N2O2/c15-8-2-4-12(22)11(6-8)21-13(23)20-10-5-7(14(17,18)19)1-3-9(10)16/h1-6,22H,(H2,20,21,23)
| null |
R18|R26|R27|
|
training
| null | 126
| 1
|
B3DB_classification_358
|
7439-93-2
|
lithium
|
[Li+]
| 3,028,194
| -0.3
| 1
|
InChI=1S/Li
| null |
R18|R26|R27|
|
training
| null | 127
| 1
|
B3DB_classification_362
|
theophylline
|
1,3-dimethyl-5h-purine-2,6-dione
|
CN1C(=O)C2N=CN=C2N(C)C1=O
| 73,684,867
| -0.29
| 1
|
InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3-4H,1-2H3
| null |
R36|
|
training
| null | 128
| 1
|
B3DB_classification_363
|
1,3-dimethyl-5,7-dihydro-4h-purine-2,6-dione
|
1,3-dimethyl-5,7-dihydro-4h-purine-2,6-dione
|
CN1C(=O)C2NC=NC2N(C)C1=O
| 3,052,767
| -0.29
| 1
|
InChI=1S/C7H10N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3-5H,1-2H3,(H,8,9)
| null |
R35|
|
training
| null | 129
| 3
|
B3DB_classification_503
|
1,3,7-trimethylxanthine, tms
|
1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
|
CN1C(=O)C2C(N=CN2C)N(C)C1=O
| 427,849
| -0.06
| 1
|
InChI=1S/C8H12N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4-6H,1-3H3
| null |
R35|
|
training
| null | 129
| 3
|
B3DB_classification_589
|
paraxanthine
|
1,7-dimethyl-4,5-dihydro-3h-purine-2,6-dione
|
CN1C(=O)NC2N=CN(C)C2C1=O
| 23,558,447
| 0.06
| 1
|
InChI=1S/C7H10N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3-5H,1-2H3,(H,9,13)
| null |
R18|R26|R27|
|
training
| null | 129
| 3
|
B3DB_classification_366
|
1,1-dichloroethane (ethylidene chloride)
|
1,1-dichloroethane
|
CC(Cl)Cl
| 6,365
| -0.28
| 1
|
InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3
| null |
R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47|
|
training
| null | 130
| 2
|
B3DB_classification_711
|
trichloromethane (chloroform)
|
chloroform
|
ClC(Cl)Cl
| 6,212
| 0.3
| 1
|
InChI=1S/CHCl3/c2-1(3)4/h1H
| null |
R47|R41|R3|R38|R40|R8|R21|R27|R2|R2|R27|R12|R18|R25|R26|R27|R35|R36|R39|R39|R43|R44|R46|R49|R5|
|
training
| null | 130
| 2
|
B3DB_classification_371
|
unii-13w6wjx09r
|
2-fluoroethyl carbamimidothioate
|
N=C(N)SCCF
| 10,011,896
| -0.27
| 1
|
InChI=1S/C3H7FN2S/c4-1-2-7-3(5)6/h1-2H2,(H3,5,6)
| null |
R46|R2|R2|R27|R25|R41|R3|R38|R40|R8|R21|R27|R43|R47|
|
training
| null | 131
| 1
|
B3DB_classification_375
|
107447-22-3
|
8-methyl-6,9-diazaspiro[4.5]decane-7,10-dione
|
CC1NC(=O)C2(CCCC2)NC1=O
| 541,931
| -0.26
| 1
|
InChI=1S/C9H14N2O2/c1-6-7(12)11-9(8(13)10-6)4-2-3-5-9/h6H,2-5H2,1H3,(H,10,13)(H,11,12)
| null |
R18|R26|R27|R3|R27|R43|R47|R2|R2|R27|
|
training
| null | 132
| 2
|
B3DB_classification_376
|
alaptide
|
(8s)-8-methyl-6,9-diazaspiro[4.5]decane-7,10-dione
|
C[C@@H]1NC(=O)C2(CCCC2)NC1=O
| 119,329
| -0.26
| 1
|
InChI=1S/C9H14N2O2/c1-6-7(12)11-9(8(13)10-6)4-2-3-5-9/h6H,2-5H2,1H3,(H,10,13)(H,11,12)/t6-/m0/s1
| null |
R21|R8|
|
training
| null | 132
| 2
|
B3DB_classification_385
|
propargyl alcohol
|
prop-2-yn-1-ol
|
C#CCO
| 7,859
| -0.23
| 1
|
InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2
| null |
R2|R2|R3|R8|R21|R25|R27|R27|R38|R40|R41|R43|R46|R47|
|
training
| null | 133
| 1
|
B3DB_classification_389
|
schembl5488979
|
n-(cyclopropylmethyl)-7-(2,4-dichlorophenyl)-2-methyl-n-propyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-amine
|
CCCN(CC1CC1)c1nc(C)nc2c1CCN2c1ccc(Cl)cc1Cl
| 69,460,881
| -0.22
| 1
|
InChI=1S/C20H24Cl2N4/c1-3-9-25(12-14-4-5-14)19-16-8-10-26(20(16)24-13(2)23-19)18-7-6-15(21)11-17(18)22/h6-7,11,14H,3-5,8-10,12H2,1-2H3
| null |
R18|R26|R27|
|
training
| null | 134
| 2
|
B3DB_classification_753
|
compound-4fi
|
7-(2,4-dichlorophenyl)-2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidine
|
Cc1nc2c(c(-n3ccc(C(F)(F)F)n3)n1)CCN2c1ccc(Cl)cc1Cl
| 16,721,039
| 0.36
| 1
|
InChI=1S/C17H12Cl2F3N5/c1-9-23-15-11(4-6-26(15)13-3-2-10(18)8-12(13)19)16(24-9)27-7-5-14(25-27)17(20,21)22/h2-3,5,7-8H,4,6H2,1H3
| null |
R18|R26|R27|
|
training
| null | 134
| 2
|
B3DB_classification_395
|
schembl4036207
|
n-(2-chloro-6-methylphenyl)-12-(3-methylpiperazin-1-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
|
Cc1cccc(Cl)c1Nc1nc2ccc(N3CCNC(C)C3)nc2n2cncc12
| 19,605,717
| -0.22
| 1
|
InChI=1S/C21H22ClN7/c1-13-4-3-5-15(22)19(13)27-20-17-10-23-12-29(17)21-16(25-20)6-7-18(26-21)28-9-8-24-14(2)11-28/h3-7,10,12,14,24H,8-9,11H2,1-2H3,(H,25,27)
| null |
R18|R26|R27|
|
training
| null | 135
| 1
|
B3DB_classification_396
|
abacavir
|
[(1s,4r)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol
|
Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1
| 441,300
| -0.22
| 1
|
InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1
| null |
R20|
|
training
| null | 136
| 3
|
B3DB_classification_397
|
abacavir
|
[(1r,4r)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol
|
Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@H](CO)C3)c2n1
| 10,660,866
| -0.22
| 1
|
InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10-/m0/s1
| null |
R2|R2|R25|R27|R46|
|
training
| null | 136
| 3
|
B3DB_classification_3710
|
ncgc00164560-01
|
[(1s,4s)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol
|
Nc1nc(NC2CC2)c2ncn([C@@H]3C=C[C@@H](CO)C3)c2n1
| 5,742,631
| null | 1
|
InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10-/m1/s1
| -1
|
R13|
|
training
| null | 136
| 3
|
B3DB_classification_398
|
fluconazole
|
2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
|
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
| 3,365
| -0.22
| 1
|
InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
| null |
R2|R2|R25|R27|R46|
|
training
| null | 137
| 5
|
B3DB_classification_5147
|
voriconazole
|
2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
|
CC(c1ncncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F
| 5,231,054
| null | 0
|
InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3
| null |
R14|
|
training
| null | 137
| 5
|
B3DB_classification_5519
|
voriconazole
|
(2r,3s)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
|
C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
| 71,616
| null | 0
|
InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1
| null |
R15|
|
training
| null | 137
| 5
|
B3DB_classification_6765
|
2-(2,4-difluorophenyl)-1,3-bis(1,3-dihydro-1,2,4-triazol-2-yl)propan-2-ol
|
2-(2,4-difluorophenyl)-1,3-bis(1,3-dihydro-1,2,4-triazol-2-yl)propan-2-ol
|
OC(CN1CN=CN1)(CN1CN=CN1)c1ccc(F)cc1F
| 140,373,718
| null | 1
|
InChI=1S/C13H16F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-7,22H,4-5,8-9H2,(H,16,18)(H,17,19)
| null |
R24|
|
training
| null | 137
| 5
|
B3DB_classification_7470
|
(2r,3s)-1-(1h-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-(methylsulfonyl)-2-butanol
|
(2r,3s)-2-(2,4-difluorophenyl)-3-methylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol
|
C[C@@H]([C@](O)(Cn1cncn1)c1ccc(F)cc1F)S(C)(=O)=O
| 10,520,503
| null | 1
|
InChI=1S/C13H15F2N3O3S/c1-9(22(2,20)21)13(19,6-18-8-16-7-17-18)11-4-3-10(14)5-12(11)15/h3-5,7-9,19H,6H2,1-2H3/t9-,13+/m0/s1
| null |
R27|
|
training
| null | 137
| 5
|
B3DB_classification_405
|
l-838417
|
7-tert-butyl-3-(2,5-difluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine
|
Cn1ncnc1COc1nn2c(-c3cc(F)ccc3F)nnc2cc1C(C)(C)C
| 9,908,880
| -0.2
| 1
|
InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3
| null |
R18|R26|R27|R20|
|
training
| null | 138
| 1
|
B3DB_classification_409
|
tz-3
|
1-[2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
|
Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1
| 5,482
| -0.2
| 1
|
InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2
| null |
R47|
|
training
| null | 139
| 13
|
B3DB_classification_2238
|
econazole
|
1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
|
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
| 3,198
| 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
| -1
|
R1|R15|R23|R27|R30|
|
training
| null | 139
| 13
|
B3DB_classification_2518
|
denzimol
|
2-imidazol-1-yl-1-[4-(2-phenylethyl)phenyl]ethanol
|
OC(Cn1ccnc1)c1ccc(CCc2ccccc2)cc1
| 53,626
| 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
| -1
|
R1|R19|R6|R27|R27|R30|
|
training
| null | 139
| 13
|
B3DB_classification_3640
|
(s)-miconazole
|
1-[(2s)-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole
|
Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
| 969,503
| 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-/m1/s1
| -1
|
R13|R27|
|
training
| null | 139
| 13
|
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