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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