SMILES
string | Y
int64 | Assay_ID
string | RegressionProperty
float64 | LogRegressionProperty
float64 | Relation
string |
|---|---|---|---|---|---|
Cc1ccc2c(C(=O)Nc3ccccc3)c(SSc3c(C(=O)Nc4ccccc4)c4ccc(C)cc4n3C)n(C)c2c1
| 0 |
CHEMBL843949
| 100,000 | 4 |
=
|
Cn1c(SSc2c(C(=O)Nc3ccccc3)c3ccccc3n2C)c(C(=O)Nc2ccccc2)c2ccccc21
| 1 |
CHEMBL843949
| 3,200 | 5.49485 |
=
|
Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cc(C#N)ccc3n2C)c(C(=O)Nc2ccccc2)c2cc(C#N)ccc21
| 1 |
CHEMBL843949
| 4,500 | 5.346787 |
=
|
Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cccc(O)c3n2C)c(C(=O)Nc2ccccc2)c2cccc(O)c21
| 0 |
CHEMBL843949
| 50,000 | 4.30103 |
>
|
CN1C(=S)C(C)(C(=O)Nc2ccccc2)c2ccccc21
| 0 |
CHEMBL843949
| 50,000 | 4.30103 |
>
|
Cc1cccc2c1c(C(=O)Nc1ccccc1)c(SSc1c(C(=O)Nc3ccccc3)c3c(C)cccc3n1C)n2C
| 0 |
CHEMBL843949
| 100,000 | 4 |
>
|
Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cc([N+](=O)[O-])ccc3n2C)c(C(=O)Nc2ccccc2)c2cc([N+](=O)[O-])ccc21
| 1 |
CHEMBL843949
| 7,200 | 5.142668 |
=
|
CC(=O)Oc1ccc2c(C(=O)Nc3ccccc3)c(SSc3c(C(=O)Nc4ccccc4)c4ccc(OC(C)=O)cc4n3C)n(C)c2c1
| 1 |
CHEMBL843949
| 3,500 | 5.455932 |
=
|
Cn1c(S)c(C(=O)Nc2ccccc2)c2cc(Cl)ccc21
| 0 |
CHEMBL843949
| 100,000 | 4 |
>
|
CSc1c(C(=O)Nc2ccccc2)c2ccccc2n1C
| 0 |
CHEMBL843949
| 50,000 | 4.30103 |
>
|
Cn1c(S)c(C(=O)Nc2ccccc2)c2ccccc21
| 1 |
CHEMBL843949
| 9,700 | 5.013228 |
=
|
Cc1cccc2c(C(=O)Nc3ccccc3)c(SSc3c(C(=O)Nc4ccccc4)c4cccc(C)c4n3C)n(C)c12
| 0 |
CHEMBL843949
| 100,000 | 4 |
>
|
Cc1ccc2c(c1)c(C(=O)Nc1ccccc1)c(SSc1c(C(=O)Nc3ccccc3)c3cc(C)ccc3n1C)n2C
| 0 |
CHEMBL843949
| 100,000 | 4 |
>
|
CC(=O)Oc1ccc2c(c1)c(C(=O)Nc1ccccc1)c(SSc1c(C(=O)Nc3ccccc3)c3cc(OC(C)=O)ccc3n1C)n2C
| 1 |
CHEMBL843949
| 7,700 | 5.113509 |
=
|
Cn1c(SSCc2ccccc2)c(C(=O)Nc2ccccc2)c2ccccc21
| 0 |
CHEMBL843949
| 100,000 | 4 |
>
|
Cn1c(S)c(C(=O)Nc2ccccc2)c2cccnc21
| 0 |
CHEMBL843949
| 30,700 | 4.512862 |
=
|
COc1cccc2c1c(C(=O)Nc1ccccc1)c(SSc1c(C(=O)Nc3ccccc3)c3c(OC)cccc3n1C)n2C
| 0 |
CHEMBL843949
| 100,000 | 4 |
>
|
Cn1c(SSc2c(C(=O)Nc3ccccc3)c3ccc(O)cc3n2C)c(C(=O)Nc2ccccc2)c2ccc(O)cc21
| 1 |
CHEMBL843949
| 5,100 | 5.29243 |
=
|
CC(=O)Oc1cccc2c1c(C(=O)Nc1ccccc1)c(SSc1c(C(=O)Nc3ccccc3)c3c(OC(C)=O)cccc3n1C)n2C
| 1 |
CHEMBL843949
| 650 | 6.187087 |
=
|
Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cc(F)ccc3n2C)c(C(=O)Nc2ccccc2)c2cc(F)ccc21
| 1 |
CHEMBL843949
| 6,000 | 5.221849 |
=
|
Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cc(O)ccc3n2C)c(C(=O)Nc2ccccc2)c2cc(O)ccc21
| 1 |
CHEMBL843949
| 3,900 | 5.408935 |
=
|
Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cccnc3n2C)c(C(=O)Nc2ccccc2)c2cccnc21
| 1 |
CHEMBL843949
| 5,200 | 5.283997 |
=
|
Cn1c(SSc2c(C(=O)Nc3ccccc3)c3ccc(Cl)cc3n2C)c(C(=O)Nc2ccccc2)c2ccc(Cl)cc21
| 0 |
CHEMBL843949
| 100,000 | 4 |
>
|
Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cc(Cl)ccc3n2C)c(C(=O)Nc2ccccc2)c2cc(Cl)ccc21
| 0 |
CHEMBL843949
| 100,000 | 4 |
>
|
Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cc(C(F)(F)F)ccc3n2C)c(C(=O)Nc2ccccc2)c2cc(C(F)(F)F)ccc21
| 1 |
CHEMBL843949
| 5,800 | 5.236572 |
=
|
Cn1c(SSc2ccccc2)c(C(=O)Nc2ccccc2)c2ccccc21
| 0 |
CHEMBL843949
| 100,000 | 4 |
>
|
Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cc(Br)ccc3n2C)c(C(=O)Nc2ccccc2)c2cc(Br)ccc21
| 0 |
CHEMBL843949
| 100,000 | 4 |
=
|
COc1ccc2c(c1)c(C(=O)Nc1ccccc1)c(SSc1c(C(=O)Nc3ccccc3)c3cc(OC)ccc3n1C)n2C
| 0 |
CHEMBL843949
| 100,000 | 4 |
>
|
COc1ccc2c(C(=O)Nc3ccccc3)c(SSc3c(C(=O)Nc4ccccc4)c4ccc(OC)cc4n3C)n(C)c2c1
| 1 |
CHEMBL843949
| 3,600 | 5.443697 |
=
|
CC(=O)Oc1cccc2c(C(=O)Nc3ccccc3)c(SSc3c(C(=O)Nc4ccccc4)c4cccc(OC(C)=O)c4n3C)n(C)c12
| 0 |
CHEMBL843949
| 11,100 | 4.954677 |
=
|
Cn1c(SSc2c(C(=O)Nc3ccccc3)c3c(Cl)cccc3n2C)c(C(=O)Nc2ccccc2)c2c(Cl)cccc21
| 0 |
CHEMBL843949
| 100,000 | 4 |
>
|
CCCC(C)COc1nsnc1C1=CCCN(C)C1
| 0 |
CHEMBL688147
| 0 | null |
=
|
CCSc1nsnc1C1=CCCN(C)C1
| 1 |
CHEMBL688147
| 100 | 7 |
=
|
CCC(C)CCOc1nsnc1C1=CCCN(C)C1
| 0 |
CHEMBL688147
| 0 | null |
=
|
CCCCSc1nsnc1C1=CCCN(C)C1
| 0 |
CHEMBL688147
| 45 | 7.346787 |
=
|
CCCCCCOc1nonc1C1=CCCN(C)C1
| 0 |
CHEMBL688147
| 0 | null |
=
|
CCCCCSc1nsnc1C1=CCCN(C)C1
| 0 |
CHEMBL688147
| 33 | 7.481486 |
=
|
CCCCCCSc1nsnc1C1=CCCN(C)C1
| 1 |
CHEMBL688147
| 56 | 7.251812 |
=
|
CCCCCCCCOc1nsnc1C1=CCCN(C)C1
| 0 |
CHEMBL688147
| 0 | null |
=
|
CCCCCCS(=O)(=O)c1nsnc1C1=CCCN(C)C1
| 1 |
CHEMBL688147
| 76 | 7.119186 |
=
|
CCCc1nsnc1C1=CCCN(C)C1
| 0 |
CHEMBL688147
| 7 | 8.154902 |
=
|
CC(C)CCCOc1nsnc1C1=CCCN(C)C1
| 1 |
CHEMBL688147
| 73 | 7.136677 |
=
|
CSc1nsnc1C1=CCCN(C)C1
| 1 |
CHEMBL688147
| 100 | 7 |
=
|
CCCCCCNc1nsnc1C1=CCCN(C)C1
| 1 |
CHEMBL688147
| 84 | 7.075721 |
=
|
COC(=O)C1=CCCN(C)C1
| 1 |
CHEMBL688147
| 100 | 7 |
=
|
CCCCCCCCSc1nsnc1C1=CCCN(C)C1
| 0 |
CHEMBL688147
| 5 | 8.30103 |
=
|
C[N+](C)(C)CC#CCOC(=O)Nc1cccc(Cl)c1
| 0 |
CHEMBL688147
| 0 | null |
=
|
CCCCCOc1nsnc1C1=CCCN(C)C1
| 0 |
CHEMBL688147
| 43 | 7.366532 |
=
|
CCOc1nsnc1C1=CCCN(C)C1
| 0 |
CHEMBL688147
| 0 | null |
=
|
CCCCOc1nonc1C1=CCCN(C)C1
| 0 |
CHEMBL688147
| 0 | null |
=
|
CN1CCC=C(c2nsnc2Cl)C1
| 1 |
CHEMBL688147
| 67 | 7.173925 |
=
|
CN1CCC=C(c2cnsn2)C1
| 1 |
CHEMBL688147
| 100 | 7 |
=
|
CCCCOc1nsnc1C1=CCCN(C)C1
| 1 |
CHEMBL688147
| 71 | 7.148742 |
=
|
CCCCCCCOc1nsnc1C1=CCCN(C)C1
| 1 |
CHEMBL688147
| 100 | 7 |
=
|
CCCSc1nsnc1C1=CCCN(C)C1
| 1 |
CHEMBL688147
| 100 | 7 |
=
|
CCCCCCCSc1nsnc1C1=CCCN(C)C1
| 0 |
CHEMBL688147
| 40 | 7.39794 |
=
|
C[N+](C)(C)CCOC(N)=O
| 1 |
CHEMBL688147
| 100 | 7 |
=
|
CCCOc1nsnc1C1=CCCN(C)C1
| 1 |
CHEMBL688147
| 100 | 7 |
=
|
CCCCC(C)Oc1nsnc1C1=CCCN(C)C1
| 0 |
CHEMBL688147
| 15 | 7.823909 |
=
|
CCCCCCCc1nsnc1C1=CCCN(C)C1
| 1 |
CHEMBL688147
| 78 | 7.107905 |
=
|
CCCCCCCCc1nsnc1C1=CCCN(C)C1
| 0 |
CHEMBL688147
| 14 | 7.853872 |
=
|
COc1nsnc1C1=CCCN(C)C1
| 0 |
CHEMBL688147
| 50 | 7.30103 |
=
|
CCCCCCOc1nsnc1C1=CCCN(C)C1
| 0 |
CHEMBL688147
| 20 | 7.69897 |
=
|
CCCCCc1nsnc1C1=CCCN(C)C1
| 0 |
CHEMBL688147
| 12 | 7.920819 |
=
|
CCCCCC[S+]([O-])c1nsnc1C1=CCCN(C)C1
| 0 |
CHEMBL688147
| 45 | 7.346787 |
=
|
Cc1ccccc1OS(=O)(=O)c1ccc(N2CCNC2=O)cc1
| 1 |
CHEMBL1803222
| 26 | 7.585027 |
=
|
Cc1cccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1
| 1 |
CHEMBL1803222
| 54 | 7.267606 |
=
|
Cc1ccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1
| 1 |
CHEMBL1803222
| 93 | 7.031517 |
=
|
COc1ccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1
| 1 |
CHEMBL1803222
| 98 | 7.008774 |
=
|
CN(C)c1ccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1
| 1 |
CHEMBL1803222
| 350 | 6.455932 |
=
|
O=C1NCCN1c1ccc(S(=O)(=O)Oc2ccc(O)cc2)cc1
| 1 |
CHEMBL1803222
| 1,000 | 6 |
>
|
O=C1NCCN1c1ccc(S(=O)(=O)Oc2ccccc2)cc1
| 1 |
CHEMBL1803222
| 1,000 | 6 |
>
|
CCc1ccccc1OS(=O)(=O)c1ccc(N2CCNC2=O)cc1
| 1 |
CHEMBL1803222
| 52 | 7.283997 |
=
|
CCCc1ccccc1OS(=O)(=O)c1ccc(N2CCNC2=O)cc1
| 1 |
CHEMBL1803222
| 61 | 7.21467 |
=
|
COc1ccccc1OS(=O)(=O)c1ccc(N2CCNC2=O)cc1
| 1 |
CHEMBL1803222
| 130 | 6.886057 |
=
|
CCOc1ccccc1OS(=O)(=O)c1ccc(N2CCNC2=O)cc1
| 1 |
CHEMBL1803222
| 24 | 7.619789 |
=
|
O=C1NCCN1c1ccc(S(=O)(=O)Oc2ccccc2Cl)cc1
| 1 |
CHEMBL1803222
| 45 | 7.346787 |
=
|
O=C1NCCN1c1ccc(S(=O)(=O)Oc2ccccc2F)cc1
| 1 |
CHEMBL1803222
| 34 | 7.468521 |
=
|
O=C1NCCN1c1ccc(S(=O)(=O)Oc2ccccc2I)cc1
| 1 |
CHEMBL1803222
| 40 | 7.39794 |
=
|
O=C1NCCN1c1ccc(S(=O)(=O)Oc2ccccc2[N+](=O)[O-])cc1
| 1 |
CHEMBL1803222
| 150 | 6.823909 |
=
|
Cc1cccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1C
| 1 |
CHEMBL1803222
| 17 | 7.769551 |
=
|
Cc1ccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)c(C)c1
| 1 |
CHEMBL1803222
| 39 | 7.408935 |
=
|
Cc1ccc(C)c(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1
| 1 |
CHEMBL1803222
| 8.5 | 8.070581 |
=
|
Cc1cc(C)c(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1C
| 1 |
CHEMBL1803222
| 41 | 7.387216 |
=
|
O=C1NCCN1c1ccc(S(=O)(=O)Oc2cc(Cl)c(Cl)cc2Cl)cc1
| 1 |
CHEMBL1803222
| 31 | 7.508638 |
=
|
O=C1NCCN1c1ccc(S(=O)(=O)Oc2c(Cl)cc(Cl)cc2Cl)cc1
| 1 |
CHEMBL1803222
| 120 | 6.920819 |
=
|
O=C1NCCN1c1ccc(S(=O)(=O)Oc2ccc(F)cc2F)cc1
| 1 |
CHEMBL1803222
| 35 | 7.455932 |
=
|
O=C1NCCN1c1ccc(S(=O)(=O)Oc2c(F)cccc2F)cc1
| 1 |
CHEMBL1803222
| 15 | 7.823909 |
=
|
O=C1NCCN1c1ccc(S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
| 1 |
CHEMBL1803222
| 220 | 6.657577 |
=
|
CCCc1cccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1
| 1 |
CHEMBL1803222
| 27 | 7.568636 |
=
|
COc1cccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1
| 1 |
CHEMBL1803222
| 24 | 7.619789 |
=
|
CCOc1cccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1
| 1 |
CHEMBL1803222
| 12 | 7.920819 |
=
|
O=C1NCCN1c1ccc(S(=O)(=O)Oc2cccc(Cl)c2)cc1
| 1 |
CHEMBL1803222
| 9.2 | 8.036212 |
=
|
O=C1NCCN1c1ccc(S(=O)(=O)Oc2cccc(F)c2)cc1
| 1 |
CHEMBL1803222
| 31 | 7.508638 |
=
|
O=C1NCCN1c1ccc(S(=O)(=O)Oc2cccc(I)c2)cc1
| 1 |
CHEMBL1803222
| 10 | 8 |
=
|
O=C1NCCN1c1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1
| 1 |
CHEMBL1803222
| 48 | 7.318759 |
=
|
Nc1cccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1
| 1 |
CHEMBL1803222
| 170 | 6.769551 |
=
|
Cc1cc(C)cc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1
| 1 |
CHEMBL1803222
| 16 | 7.79588 |
=
|
Cc1cc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc(C)c1C
| 1 |
CHEMBL1803222
| 15 | 7.823909 |
=
|
COc1ccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1OC
| 1 |
CHEMBL1803222
| 45 | 7.346787 |
=
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.