SMILES
string | Y
int64 | Assay_ID
string | RegressionProperty
float64 | LogRegressionProperty
float64 | Relation
string |
|---|---|---|---|---|---|
C(#Cc1ccc2ccccc2n1)c1cncnc1
| 0
|
CHEMBL2345734
| 22.45
| 7.648784
|
=
|
Fc1cnc(C#Cc2ccc3ccccc3n2)nc1
| 0
|
CHEMBL2345734
| 15.59
| 7.807154
|
=
|
FC(F)(F)c1ccnc(C#Cc2ccc3ccccc3n2)n1
| 0
|
CHEMBL2345734
| 15.87
| 7.799423
|
=
|
C(#Cc1ncccn1)c1ccc2ccccc2n1
| 0
|
CHEMBL2345734
| 28.63
| 7.543179
|
=
|
COc1cccc(C#Cc2ccc3ccccc3n2)n1
| 0
|
CHEMBL2345734
| 48.62
| 7.313185
|
=
|
Fc1cccc(C#Cc2ccc3ccccc3n2)n1
| 0
|
CHEMBL2345734
| 46.9
| 7.328827
|
=
|
N#Cc1cccc(C#Cc2ccc3ccccc3n2)n1
| 1
|
CHEMBL2345734
| 64.82
| 7.188291
|
=
|
FC(F)(F)c1cccc(C#Cc2ccc3ccccc3n2)n1
| 0
|
CHEMBL2345734
| 28.66
| 7.542724
|
=
|
Cc1ccc(C#Cc2ccc3ccccc3n2)nc1
| 1
|
CHEMBL2345734
| 66.27
| 7.178683
|
=
|
Fc1ccc(C#Cc2ccc3ccccc3n2)nc1
| 1
|
CHEMBL2345734
| 63.29
| 7.198665
|
=
|
FC(F)(F)c1ccc(C#Cc2ccc3ccccc3n2)nc1
| 1
|
CHEMBL2345734
| 50.66
| 7.295335
|
=
|
Cc1ccnc(C#Cc2ccc3ccccc3n2)c1
| 1
|
CHEMBL2345734
| 66.48
| 7.177309
|
=
|
N#Cc1ccnc(C#Cc2ccc3ccccc3n2)c1
| 1
|
CHEMBL2345734
| 76.09
| 7.118672
|
=
|
FC(F)(F)c1ccnc(C#Cc2ccc3ccccc3n2)c1
| 1
|
CHEMBL2345734
| 58.04
| 7.236273
|
=
|
Cc1cccnc1C#Cc1ccc2ccccc2n1
| 0
|
CHEMBL2345734
| 40.09
| 7.396964
|
=
|
Fc1cccnc1C#Cc1ccc2ccccc2n1
| 1
|
CHEMBL2345734
| 55.24
| 7.257746
|
=
|
FC(F)(F)c1cccnc1C#Cc1ccc2ccccc2n1
| 0
|
CHEMBL2345734
| 16.43
| 7.784362
|
=
|
Brc1cccc2nc(C#Cc3ccccn3)ccc12
| 1
|
CHEMBL2345734
| 77.52
| 7.110586
|
=
|
Clc1cccc2nc(C#Cc3ccccn3)ccc12
| 1
|
CHEMBL2345734
| 64.31
| 7.191721
|
=
|
Oc1cccc2nc(C#Cc3ccccn3)ccc12
| 0
|
CHEMBL2345734
| 22.15
| 7.654626
|
=
|
CC(C)(C)C(=O)Oc1cccc2nc(C#Cc3ccccn3)ccc12
| 1
|
CHEMBL2345734
| 62.44
| 7.204537
|
=
|
C(#Cc1ccc2ccccc2n1)c1ccccn1
| 1
|
CHEMBL2345734
| 76.66
| 7.115431
|
=
|
Brc1cccc2nc(C#Cc3cccnc3)ccc12
| 0
|
CHEMBL2345734
| 40.07
| 7.397181
|
=
|
Clc1cccc2nc(C#Cc3cccnc3)ccc12
| 0
|
CHEMBL2345734
| 28.35
| 7.547447
|
=
|
Oc1cccc2nc(C#Cc3cccnc3)ccc12
| 0
|
CHEMBL2345734
| 17.58
| 7.754981
|
=
|
CC(C)(C)C(=O)Oc1cccc2nc(C#Cc3cccnc3)ccc12
| 0
|
CHEMBL2345734
| 28.5
| 7.545155
|
=
|
CCOc1cccc2nc(C#Cc3cccnc3)ccc12
| 1
|
CHEMBL2345734
| 66.63
| 7.17633
|
=
|
COc1cccc2nc(C#Cc3cccnc3)ccc12
| 1
|
CHEMBL2345734
| 67.72
| 7.169283
|
=
|
C(#Cc1ccc2ccccc2n1)c1cccnc1
| 1
|
CHEMBL2345734
| 65.78
| 7.181906
|
=
|
Brc1cccc2nc(C#Cc3ccccc3)ccc12
| 0
|
CHEMBL2345734
| 20.67
| 7.68466
|
=
|
Clc1cccc2nc(C#Cc3ccccc3)ccc12
| 0
|
CHEMBL2345734
| 8.02
| 8.095826
|
=
|
Oc1cccc2nc(C#Cc3ccccc3)ccc12
| 0
|
CHEMBL2345734
| 24.32
| 7.614036
|
=
|
CC(C)(C)C(=O)Oc1cccc2nc(C#Cc3ccccc3)ccc12
| 0
|
CHEMBL2345734
| 23.77
| 7.623971
|
=
|
COc1cccc2nc(C#Cc3ccccc3)ccc12
| 1
|
CHEMBL2345734
| 68.03
| 7.1673
|
=
|
C(#Cc1ccc2ccccc2n1)c1ccccc1
| 1
|
CHEMBL2345734
| 67.71
| 7.169347
|
=
|
c1csc(-c2cc(NC34CC5CC(CC(C5)C3)C4)no2)c1
| 0
|
CHEMBL3772465
| 32
| 7.49485
|
=
|
CCCc1cc(CNC23CC4CC(CC(C4)C2)C3)no1
| 1
|
CHEMBL3772465
| 73
| 7.136677
|
=
|
c1c(CNC23CC4CC(CC(C4)C2)C3)noc1C1CC1
| 0
|
CHEMBL3772465
| 42
| 7.376751
|
=
|
C(NC12CC3CC(CC(C3)C1)C2)c1noc(C2CC2)n1
| 1
|
CHEMBL3772465
| 82
| 7.086186
|
=
|
c1c(CNC23CC4CC(CC(C4)C2)C3)noc1C1CCC1
| 0
|
CHEMBL3772465
| 42
| 7.376751
|
=
|
CC(C)c1cc(CNC23CC4CC(CC(C4)C2)C3)no1
| 1
|
CHEMBL3772465
| 66
| 7.180456
|
=
|
c1c(CNC23CC4CC(CC(C4)C2)C3)noc1C1CCCCC1
| 1
|
CHEMBL3772465
| 57
| 7.244125
|
=
|
c1csc(-c2nc(CNC34CC5CC(CC(C5)C3)C4)no2)c1
| 1
|
CHEMBL3772465
| 66
| 7.180456
|
=
|
c1cc(-c2cc(CNC34CC5CC(CC(C5)C3)C4)no2)cs1
| 0
|
CHEMBL3772465
| 47
| 7.327902
|
=
|
c1cc(-c2nc(CNC34CC5CC(CC(C5)C3)C4)no2)cs1
| 1
|
CHEMBL3772465
| 74
| 7.130768
|
=
|
c1coc(-c2cc(CNC34CC5CC(CC(C5)C3)C4)no2)c1
| 0
|
CHEMBL3772465
| 47
| 7.327902
|
=
|
COc1ccsc1-c1cc(CNC23CC4CC(CC(C4)C2)C3)no1
| 0
|
CHEMBL3772465
| 39
| 7.408935
|
=
|
c1ccc(-c2cc(CNC34CC5CC(CC(C5)C3)C4)no2)cc1
| 0
|
CHEMBL3772465
| 26
| 7.585027
|
=
|
Clc1ccccc1-c1cc(CNC23CC4CC(CC(C4)C2)C3)no1
| 1
|
CHEMBL3772465
| 84
| 7.075721
|
=
|
Clc1ccccc1-c1nc(CNC23CC4CC(CC(C4)C2)C3)no1
| 1
|
CHEMBL3772465
| 88
| 7.055517
|
=
|
Fc1cccc(F)c1-c1cc(CNC23CC4CC(CC(C4)C2)C3)no1
| 0
|
CHEMBL3772465
| 56
| 7.251812
|
=
|
COc1ccc(-c2cc(CNC34CC5CC(CC(C5)C3)C4)no2)cc1
| 1
|
CHEMBL3772465
| 59
| 7.229148
|
=
|
COc1ccc(-c2nc(CNC34CC5CC(CC(C5)C3)C4)no2)cc1
| 1
|
CHEMBL3772465
| 92
| 7.036212
|
=
|
COc1cccc(-c2cc(CNC34CC5CC(CC(C5)C3)C4)no2)c1
| 0
|
CHEMBL3772465
| 39
| 7.408935
|
=
|
COc1ccccc1-c1nc(CNC23CC4CC(CC(C4)C2)C3)no1
| 1
|
CHEMBL3772465
| 66
| 7.180456
|
=
|
COc1ccc(-c2nc(CNC34CC5CC(CC(C5)C3)C4)no2)c(OC)c1
| 1
|
CHEMBL3772465
| 76
| 7.119186
|
=
|
c1csc(-c2nnc(CNC34CC5CC(CC(C5)C3)C4)s2)c1
| 0
|
CHEMBL3772465
| 39
| 7.408935
|
=
|
O=C1C2CC3CC1CC(NCc1cc(-c4cccs4)on1)(C3)C2
| 0
|
CHEMBL3772465
| 31
| 7.508638
|
=
|
OC1C2CC3CC1CC(NCc1cc(-c4cccs4)on1)(C3)C2
| 0
|
CHEMBL3772465
| 10
| 8
|
=
|
CC1(O)C2CC3CC1CC(NCc1cc(-c4cccs4)on1)(C3)C2
| 0
|
CHEMBL3772465
| 27
| 7.568636
|
=
|
c1csc(-c2cc(CNC34CC5CC(C3)C3(CO3)C(C5)C4)no2)c1
| 1
|
CHEMBL3772465
| 72
| 7.142668
|
=
|
c1csc(-c2cc(CNC34CC5COC(CC(C5)C3)C4)no2)c1
| 1
|
CHEMBL3772465
| 58
| 7.236572
|
=
|
OC12CC3CC(C1)CC(NCc1cc(-c4cccs4)on1)(C3)C2
| 0
|
CHEMBL3772465
| 40
| 7.39794
|
=
|
COc1ccsc1-c1cc(CNC23CC4CC(CC(O)(C4)C2)C3)no1
| 0
|
CHEMBL3772465
| 33
| 7.481486
|
=
|
OC12CC3CC(O)(C1)CC(NCc1cc(-c4cccs4)on1)(C3)C2
| 1
|
CHEMBL3772465
| 69
| 7.161151
|
=
|
CN(C)CCNC(=O)c1ccc(Cl)c2cc3ccccc3nc12
| 1
|
CHEMBL701039
| 33
| 7.481486
|
=
|
O=C(NCCNCCO)c1cccc2cc3ccccc3nc12
| 1
|
CHEMBL701039
| 240
| 6.619789
|
=
|
CN(C)CCNC(=O)c1cccc2c(N)c3ccccc3nc12
| 1
|
CHEMBL701039
| 15
| 7.823909
|
=
|
Cc1ccc2cc3cccc(C(=O)NCCN(C)C)c3nc2c1
| 1
|
CHEMBL701039
| 121
| 6.917215
|
=
|
COc1cccc2nc3c(C(=O)NCCN(C)C)cccc3cc12
| 1
|
CHEMBL701039
| 58
| 7.236572
|
=
|
Cc1cccc2cc3cccc(C(=O)NCCN(C)C)c3nc12
| 1
|
CHEMBL701039
| 4.3
| 8.366532
|
=
|
Cc1c2ccccc2nc2c(C(=O)NCCN(C)C)cccc12
| 1
|
CHEMBL701039
| 150
| 6.823909
|
=
|
CN(C)CCCCCNC(=O)c1cccc2cc3ccccc3nc12
| 1
|
CHEMBL701039
| 450
| 6.346787
|
=
|
Cc1ccc(C(=O)NCCN(C)C)c2nc3ccccc3cc12
| 1
|
CHEMBL701039
| 37
| 7.431798
|
=
|
COc1ccc(C(=O)NCCN(C)C)c2nc3ccccc3cc12
| 1
|
CHEMBL701039
| 8.8
| 8.055517
|
=
|
CN(C)CCCNC(=O)c1cccc2cc3ccccc3nc12
| 1
|
CHEMBL701039
| 370
| 6.431798
|
=
|
CNCCNC(=O)c1cccc2cc3ccccc3nc12
| 1
|
CHEMBL701039
| 240
| 6.619789
|
=
|
CN(C)CCNC(=O)c1ccc2cc3ccccc3nc2c1
| 1
|
CHEMBL701039
| 8,100
| 5.091515
|
=
|
Cc1cccc2nc3c(C(=O)NCCN(C)C)cccc3cc12
| 1
|
CHEMBL701039
| 140
| 6.853872
|
=
|
CN(C)CCNC(=O)c1cccc2cc3ccccc3nc12
| 1
|
CHEMBL701039
| 105
| 6.978811
|
=
|
CN(C)CCCCNC(=O)c1cccc2cc3ccccc3nc12
| 1
|
CHEMBL701039
| 160
| 6.79588
|
=
|
CN(C)CCNC(=O)c1cc(Cl)cc2cc3ccccc3nc12
| 1
|
CHEMBL701039
| 31
| 7.508638
|
=
|
COc1ccc2nc3c(C(=O)NCCN(C)C)cccc3cc2c1
| 1
|
CHEMBL701039
| 640
| 6.19382
|
=
|
COc1cccc2cc3cccc(C(=O)NCCN(C)C)c3nc12
| 1
|
CHEMBL701039
| 12
| 7.920819
|
=
|
NCCNC(=O)c1cccc2cc3ccccc3nc12
| 1
|
CHEMBL701039
| 275
| 6.560667
|
=
|
COc1ccc2cc3cccc(C(=O)NCCN(C)C)c3nc2c1
| 1
|
CHEMBL701039
| 210
| 6.677781
|
=
|
Cc1cc(C(=O)NCCN(C)C)c2nc3ccccc3cc2c1
| 1
|
CHEMBL701039
| 130
| 6.886057
|
=
|
Cc1ccc2cc3ccccc3nc2c1C(=O)NCCN(C)C
| 0
|
CHEMBL701039
| 12,700
| 4.896196
|
=
|
COc1cc(C(=O)NCCN(C)C)c2nc3ccccc3cc2c1
| 1
|
CHEMBL701039
| 30
| 7.522879
|
=
|
Cc1ccc2nc3c(C(=O)NCCN(C)C)cccc3cc2c1
| 1
|
CHEMBL701039
| 200
| 6.69897
|
=
|
CN(C)CCNC(=O)c1cccc2cc3cc(Cl)ccc3nc12
| 1
|
CHEMBL701039
| 250
| 6.60206
|
=
|
CN(C)CCNC(=O)c1cccc2cc3ccc(Cl)cc3nc12
| 1
|
CHEMBL701039
| 6.4
| 8.19382
|
=
|
CN(C)CCNC(=O)c1cccc2cc3c(Cl)cccc3nc12
| 1
|
CHEMBL701039
| 160
| 6.79588
|
=
|
CN(C)CCCCCCNC(=O)c1cccc2cc3ccccc3nc12
| 1
|
CHEMBL701039
| 550
| 6.259637
|
=
|
CCN(CC)CCNC(=O)c1cccc2cc3ccccc3nc12
| 1
|
CHEMBL701039
| 630
| 6.200659
|
=
|
CN(C)CCNC(=O)c1cccc2cc3cccc(Cl)c3nc12
| 1
|
CHEMBL701039
| 6.9
| 8.161151
|
=
|
CN(C)CCNC(=O)c1cccc2nc3ccccc3cc12
| 0
|
CHEMBL701039
| 17,900
| 4.747147
|
=
|
CN(C)CCNC(=O)c1ccc2nc3ccccc3cc2c1
| 1
|
CHEMBL701039
| 9,300
| 5.031517
|
=
|
Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cccc(Cl)c3n2C)c(C(=O)Nc2ccccc2)c2cccc(Cl)c21
| 0
|
CHEMBL843949
| 100,000
| 4
|
>
|
COc1cccc2c(C(=O)Nc3ccccc3)c(SSc3c(C(=O)Nc4ccccc4)c4cccc(OC)c4n3C)n(C)c12
| 1
|
CHEMBL843949
| 3,600
| 5.443697
|
=
|
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