smiles
stringlengths 11
267
| CMPD_CHEMBLID
stringlengths 7
13
| exp
float64 -1.5
4.5
|
|---|---|---|
CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
|
CHEMBL645
| 0.1
|
Cc1ccc(NC(=N)N)cc1C
|
CHEMBL443320
| -1.34
|
CC(C)C(=O)NCCNCC(O)COc1ccc(O)cc1
|
CHEMBL322122
| -0.15
|
C[C@@](O)(C(=O)Nc1ccc(cc1Cl)S(=O)(=O)NCC=C)C(F)(F)F
|
CHEMBL74582
| 3.07
|
CC(C)NCC(O)COc1ccccc1OCC=C
|
CHEMBL546
| 0.2
|
Cc1ccc(O)c(O)c1
|
CHEMBL158766
| 1.37
|
CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1
|
CHEMBL129529
| 1.93
|
CCC(CCNC)Oc1cc(Cl)ccc1C#N
|
CHEMBL1789148
| 0.38
|
CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl
|
CHEMBL1241590
| 0.44
|
CCN(CC)CCOC(=O)c1ccc(N)cc1
|
CHEMBL569
| 0
|
CC(N)C(=O)Nc1c(C)cccc1C
|
CHEMBL1762
| -0.15
|
NC(=N)SCc1ccc(Cl)c(Cl)c1
|
CHEMBL1229059
| 1.28
|
CCN(CC)CCNC(=O)c1ccc(N)cc1
|
CHEMBL640
| -0.92
|
CN[C@@H](C)[C@H](O)c1ccccc1
|
CHEMBL211456
| -1.15
|
COC(=O)COc1ccc(O)cc1
|
CHEMBL47406
| 0.92
|
CCN(CC)C(C)C(=O)c1ccccc1
|
CHEMBL1194666
| 1.18
|
CC(C)NCC(O)COc1ccccc1CC=C
|
CHEMBL266195
| 0.99
|
OC(=O)c1ccccc1O
|
CHEMBL424
| -1.36
|
CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
|
CHEMBL782
| 0.44
|
CCCc1c(O)c(ccc1OCCCCSCC(=O)O)C(=O)C
|
CHEMBL167151
| 1.3
|
CCOc1ccc(NC(=O)C)cc1
|
CHEMBL16073
| 1.5
|
COc1ccc(NC(=O)C=C)cc1
|
CHEMBL2089383
| 1.68
|
NC(=O)c1ccc(Br)cc1
|
CHEMBL339059
| 1.75
|
OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl
|
CHEMBL515
| 1.47
|
NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(=O)(=O)N
|
CHEMBL17
| 0.92
|
OB(O)c1ccccc1C=O
|
CHEMBL139725
| 0.83
|
CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)NS(=O)(=O)C
|
CHEMBL191413
| 0.51
|
CC(C)NCCCOc1ccc(NC(=O)C)cc1CC=C
|
CHEMBL133996
| -0.01
|
NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
|
CHEMBL1437065
| 0.81
|
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O
|
CHEMBL1222330
| -1.1
|
NC(Cc1ccc(cc1)N(CCCl)CCCl)C(=O)O
|
CHEMBL429405
| 0.39
|
Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1
|
CHEMBL457
| 0.72
|
OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+](=O)[O-]
|
CHEMBL130
| 1.15
|
C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O
|
CHEMBL1201236
| -0.7
|
CCCCCCCN(CC)CCCC(O)c1ccc(NS(=O)(=O)C)cc1
|
CHEMBL533
| 1.2
|
CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
|
CHEMBL498
| -0.33
|
COc1ccccc1OCC(O)CO
|
CHEMBL980
| 0.24
|
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
|
CHEMBL894
| 2.12
|
CC(C)Cc1ccc(cc1)C(C)C(=O)NS(=O)(=O)C
|
CHEMBL2172782
| 0.78
|
CCOC(=O)c1ccc(N)cc1
|
CHEMBL278172
| 1.83
|
NC(=N)Nc1ccc(Cl)c(Cl)c1
|
CHEMBL40999
| -0.31
|
CC(Cc1ccccc1)N(C)CC#C
|
CHEMBL8663
| 2.16
|
NC(=O)c1ccccc1O
|
CHEMBL27577
| 1.09
|
CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1
|
CHEMBL87563
| 2.41
|
CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
|
CHEMBL806
| 3.46
|
NC(=O)Cc1ccccc1
|
CHEMBL347645
| 0.3
|
COc1ccccc1OCC(O)COC(=O)N
|
CHEMBL1201117
| 0.36
|
CCN(CC)S(=O)(=O)c1ccc(NC(=O)C(C)(O)C(F)(F)F)cc1
|
CHEMBL168073
| 2.63
|
C[C@@H](N)COc1c(C)cccc1C
|
CHEMBL147507
| 0.6
|
C[C@@](O)(C(=O)Nc1ccc(cc1Cl)S(=O)(=O)C)C(F)(F)F
|
CHEMBL73048
| 2.08
|
CC(=O)Nc1ccc(O)cc1
|
CHEMBL112
| 0.25
|
CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
|
CHEMBL86
| 0.34
|
CCN(CC)CCNC(=O)c1cc(ccc1OC)S(=O)(=O)C
|
CHEMBL84158
| -0.9
|
CC(=N)NCc1ccccc1
|
CHEMBL1186433
| -0.28
|
CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O
|
CHEMBL897
| 0.03
|
COc1ccc(OC)c(c1)C(O)CNC(=O)CN
|
CHEMBL1201212
| -0.71
|
CC(N)COc1c(C)cccc1C
|
CHEMBL558
| 0.62
|
CC(=O)Nc1ccccc1C
|
CHEMBL1568309
| 1
|
CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC
|
CHEMBL399510
| 0.54
|
Cc1ccc(NC(=O)C=C)cc1
|
CHEMBL2086478
| 2.25
|
CCC(=C)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
|
CHEMBL456
| 0.02
|
C[C@H](N)COc1c(C)cccc1C
|
CHEMBL146855
| 0.6
|
CCCCNc1ccc(cc1)C(=O)OCCN(C)C
|
CHEMBL698
| 2.11
|
C[C@@](O)(C(=O)Nc1ccc(cc1Cl)S(=O)(=O)NCCCO)C(F)(F)F
|
CHEMBL306835
| 2.1
|
Oc1cc(Cl)cc(Cl)c1
|
CHEMBL314566
| 3.58
|
CN(C(=O)C)c1ccccc1
|
CHEMBL481312
| 1.1
|
CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1
|
CHEMBL74399
| 3.66
|
COCCCCC(=NOCCN)c1ccc(cc1)C(F)(F)F
|
CHEMBL1621884
| 1.55
|
N[C@@H](Cc1ccc(F)cc1)C(=O)O
|
CHEMBL1235242
| -1.06
|
CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(=O)C
|
CHEMBL642
| -0.27
|
Cc1ccc(\C=C(/C#N)\C(=O)N)cc1
|
CHEMBL1927345
| 2.09
|
Nc1ccccc1[N+](=O)[O-]
|
CHEMBL274009
| -0.96
|
CC(C)CCOc1ccc(N)cc1
|
CHEMBL1610669
| 2.67
|
CC(C)Cc1ccc(cc1)[C@H](C)C(=O)NS(=O)(=O)C
|
CHEMBL192943
| 0.56
|
NNCCc1ccccc1
|
CHEMBL1089
| -0.01
|
Oc1ccc(cc1)[N+](=O)[O-]
|
CHEMBL14130
| 1.5
|
CCS(=O)(=O)c1ccc(c(C)c1)c2cc(ccc2O[C@H](C)C(=O)O)C(F)(F)F
|
CHEMBL1778648
| -0.4
|
OC(=O)COc1ccc(cc1c2cc(ccc2F)C#N)C(F)(F)F
|
CHEMBL1778635
| -0.16
|
CS(=O)(=O)c1ccc(c(Cl)c1)c2cc(Cl)ccc2OCC(=O)O
|
CHEMBL1778642
| -0.75
|
OC(=O)c1cc(ccc1O)c2ccc(F)cc2F
|
CHEMBL898
| 0.59
|
CCS(=O)(=O)c1ccc(c(C)c1)c2cc(ccc2OCC(=O)N)C(F)(F)F
|
CHEMBL1778653
| 2.77
|
CN(c1ccc(c(C)c1)c2cc(ccc2OCC(=O)O)C(F)(F)F)S(=O)(=O)C
|
CHEMBL1778633
| -0.59
|
CN(c1ccc(cc1)c2cc(ccc2OCC(=O)O)C(F)(F)F)S(=O)(=O)C
|
CHEMBL1778627
| -0.81
|
CCN(CC)S(=O)(=O)c1ccc(cc1)c2cc(ccc2OCC(=O)O)C(F)(F)F
|
CHEMBL1778623
| 0.67
|
CC(C(=O)O)c1ccc(c(F)c1)c2ccccc2
|
CHEMBL563
| 0.85
|
CCS(=O)(=O)c1ccc(c2cc(Cl)ccc2OCC(=O)O)c(c1)C(F)(F)F
|
CHEMBL1778647
| 0.62
|
CCS(=O)(=O)c1cccc(c1)c2cc(ccc2OCC(=O)O)C(F)(F)F
|
CHEMBL1778629
| -0.66
|
OC(=O)COc1ccc(cc1c2ccc(Cl)cc2)C(F)(F)F
|
CHEMBL1778624
| 0.9
|
OC(=O)CCC(=O)c1ccc(cc1)c2ccccc2
|
CHEMBL277522
| 0.58
|
CCS(=O)(=O)c1ccc(c(C)c1)c2cc(Cl)ccc2OCC(=O)O
|
CHEMBL1778645
| -0.65
|
OC(=O)c1cccc(c1)c2cccc(c2)C#N
|
CHEMBL2089277
| 0.3
|
OC(=O)COc1ccc(cc1c2cccc(c2)C#N)C(F)(F)F
|
CHEMBL1778628
| 0.05
|
CCS(=O)(=O)c1ccc(c(F)c1)c2cc(Cl)ccc2OCC(=O)O
|
CHEMBL1778644
| -0.92
|
CCS(=O)(=O)c1ccc(c(C)c1)c2cc(ccc2OCC(=O)O)C(F)(F)F
|
CHEMBL1778639
| -0.45
|
Cc1ccc(cc1c2cc(ccc2OCC(=O)O)C(F)(F)F)C#N
|
CHEMBL1777822
| 0.15
|
CCC(Oc1ccc(cc1c2ccc(cc2C)S(=O)(=O)CC)C(F)(F)F)C(=O)O
|
CHEMBL1778650
| 0.31
|
CCSc1ccc(cc1)c2cc(ccc2OCC(=O)O)C(F)(F)F
|
CHEMBL1778622
| 1.54
|
OC(=O)COc1ccc(cc1c2ccccc2)[N+](=O)[O-]
|
CHEMBL1778612
| -0.69
|
COc1ccc(cc1)c2cc(ccc2OCC(=O)O)C(F)(F)F
|
CHEMBL1778625
| 0.29
|
OC(=O)COc1ccc(Cl)cc1c2cccc(c2)C#N
|
CHEMBL1778636
| -0.25
|
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