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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 | = |
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