SMILES
string | Y
int64 | Assay_ID
string | RegressionProperty
float64 | LogRegressionProperty
float64 | Relation
string |
|---|---|---|---|---|---|
CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
| 1 |
CHEMBL871439
| 140 | 6.853872 |
=
|
CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1C(=O)NCCN=C(N)N
| 1 |
CHEMBL871439
| 117 | 6.931814 |
=
|
N=C(N)NCCNC(=O)[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCNCC1
| 0 |
CHEMBL871439
| 44 | 7.356547 |
=
|
N=C(N)NCCNC(=O)[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1
| 1 |
CHEMBL871439
| 97 | 7.013228 |
=
|
N=C(N)NCCNC(=O)[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1
| 0 |
CHEMBL871439
| 75 | 7.124939 |
=
|
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1C(=O)NCCN=C(N)N
| 0 |
CHEMBL871439
| 51 | 7.29243 |
=
|
N=C(N)NCCNC(=O)[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]cn1
| 1 |
CHEMBL871439
| 135 | 6.869666 |
=
|
CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1C(=O)NCCN=C(N)N
| 1 |
CHEMBL871439
| 93 | 7.031517 |
=
|
CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
| 0 |
CHEMBL871439
| 51 | 7.29243 |
=
|
CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O
| 1 |
CHEMBL871439
| 106 | 6.974694 |
=
|
CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
| 1 |
CHEMBL871439
| 102 | 6.9914 |
=
|
Cc1c(OCC(=O)c2ccccc2)ccc2c1oc(=O)c1ccccc12
| 1 |
CHEMBL2213426
| 99.74 | 7.001131 |
=
|
O=C(NCc1cccnc1)c1sc2cc([N+](=O)[O-])ccc2c1Cl
| 0 |
CHEMBL2213426
| 85.26 | 7.069255 |
=
|
N#Cc1ccc(-n2nnc3ccccc32)cc1C#N
| 0 |
CHEMBL2213426
| 85.44 | 7.068339 |
=
|
Cc1ccc(S(=O)(=O)N=C2NC(=O)/C(=C\c3ccccc3)S2)cc1
| 1 |
CHEMBL2213426
| 102.92 | 6.9875 |
=
|
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccs1
| 1 |
CHEMBL2213426
| 99.02 | 7.004277 |
=
|
Clc1ccccc1Nc1nnc(-c2ccncc2)s1
| 0 |
CHEMBL2213426
| 90.5 | 7.043351 |
=
|
C=c1ccc(=c2[nH]/c(=C\c3ccccc3)c(=O)o2)cc1
| 1 |
CHEMBL2213426
| 101.22 | 6.994734 |
=
|
Cc1ccc2oc(=O)c(CC(=O)c3ccc(Cl)cc3)nc2c1
| 1 |
CHEMBL2213426
| 105.93 | 6.974981 |
=
|
Cc1ccc(C(=O)Cc2nc3ccc(C)cc3oc2=O)cc1
| 1 |
CHEMBL2213426
| 96.63 | 7.014888 |
=
|
O=C1N=C(c2ccccc2)S/C1=C\c1ccc2c(c1)OCO2
| 1 |
CHEMBL2213426
| 101.66 | 6.99285 |
=
|
COc1cc(C=c2sc3nc4ccccc4n3c2=O)cc(I)c1O
| 0 |
CHEMBL2213426
| 79.77 | 7.09816 |
=
|
O=c1/c(=C/c2ccc(Cl)cc2Cl)sc2nc(-c3ccccc3)nn12
| 1 |
CHEMBL2213426
| 116.76 | 6.932706 |
=
|
O=c1/c(=C/c2ccccc2)sc2nc(-c3ccc(Cl)cc3Cl)nn12
| 1 |
CHEMBL2213426
| 96.38 | 7.016013 |
=
|
O=c1/c(=C/c2ccccc2Cl)sc2nc(-c3ccccc3)nn12
| 1 |
CHEMBL2213426
| 98.22 | 7.0078 |
=
|
O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2ccc(Br)cc2)o1
| 1 |
CHEMBL2213426
| 183.36 | 6.736695 |
=
|
O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1
| 0 |
CHEMBL2213426
| 87.9 | 7.056011 |
=
|
Cc1ccc(S(=O)(=O)Oc2ccc(-c3cnc4ccccc4n3)cc2)cc1
| 0 |
CHEMBL2213426
| 92.87 | 7.032125 |
=
|
O=S(=O)(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1ccc2ccccc2c1
| 1 |
CHEMBL2213426
| 105.66 | 6.976089 |
=
|
O=S(=O)(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1ccccc1
| 1 |
CHEMBL2213426
| 100.14 | 6.999392 |
=
|
O=C(Nc1nc2ccccc2s1)c1ccc(F)cc1
| 0 |
CHEMBL2213426
| 62.93 | 7.201142 |
=
|
COc1ccc2nc(NC(=O)c3ccc(F)cc3)sc2c1
| 0 |
CHEMBL2213426
| 79.13 | 7.101659 |
=
|
COc1cccc(C(=O)Nc2nc3ccc(Cl)cc3s2)c1
| 0 |
CHEMBL2213426
| 68.42 | 7.164817 |
=
|
O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(Cl)cc1Cl
| 0 |
CHEMBL2213426
| 79.85 | 7.097725 |
=
|
O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(Cl)cc1
| 0 |
CHEMBL2213426
| 81.52 | 7.088736 |
=
|
COc1ccc(Cl)cc1C(=O)Nc1nc2ccc(Cl)cc2s1
| 0 |
CHEMBL2213426
| 84.36 | 7.073863 |
=
|
c1ccc(-c2nc(-c3cccs3)no2)cc1
| 1 |
CHEMBL2213426
| 100.18 | 6.999219 |
=
|
Oc1ccccc1-c1nc(-c2cccs2)no1
| 1 |
CHEMBL2213426
| 97.52 | 7.010906 |
=
|
Clc1cccc(-c2nc(-c3cccs3)no2)c1
| 1 |
CHEMBL2213426
| 99.54 | 7.002002 |
=
|
Clc1ccc(-c2nc(-c3cccs3)no2)cc1
| 1 |
CHEMBL2213426
| 102.58 | 6.988937 |
=
|
Cc1cccc(-c2nc(-c3cccs3)no2)c1
| 0 |
CHEMBL2213426
| 77.92 | 7.108351 |
=
|
Clc1ccc(-c2nc(-c3cccs3)no2)c(Cl)c1
| 0 |
CHEMBL2213426
| 81.96 | 7.086398 |
=
|
CC1(C)CCc2cc(-c3ccn(S(=O)(=O)c4ccccc4Cl)n3)ccc2O1
| 1 |
CHEMBL2213426
| 101.05 | 6.995464 |
=
|
CC1(C)CCc2cc(-c3ccn(S(=O)(=O)c4cccc(C(F)(F)F)c4)n3)ccc2O1
| 1 |
CHEMBL2213426
| 105.83 | 6.975391 |
=
|
CC1(C)CCc2cc(-c3ccn(S(=O)(=O)c4ccc(Cl)cc4)n3)ccc2O1
| 0 |
CHEMBL2213426
| 64.29 | 7.191857 |
=
|
COc1ccc(S(=O)(=O)n2ccc(-c3ccc4c(c3)CCC(C)(C)O4)n2)cc1
| 0 |
CHEMBL2213426
| 63.3 | 7.198596 |
=
|
COc1ccc2[nH]c(C(=O)NCc3ccccc3)cc2c1
| 0 |
CHEMBL2213426
| 87.15 | 7.059733 |
=
|
Cc1ccc(CNC(=O)c2[nH]c3ccccc3c2Cl)cc1
| 0 |
CHEMBL2213426
| 90.46 | 7.043543 |
=
|
O=C(NCc1ccc(Cl)cc1)c1[nH]c2ccccc2c1Cl
| 0 |
CHEMBL2213426
| 91.63 | 7.037962 |
=
|
O=C(NCCc1ccc(Cl)cc1)c1[nH]c2ccccc2c1Cl
| 1 |
CHEMBL2213426
| 96.12 | 7.017186 |
=
|
O=C(NCCc1ccccc1)c1[nH]c2ccccc2c1Cl
| 0 |
CHEMBL2213426
| 78.12 | 7.107238 |
=
|
O=C(NCCc1ccccc1)c1cc2cccc([N+](=O)[O-])c2[nH]1
| 0 |
CHEMBL2213426
| 87.57 | 7.057645 |
=
|
CC1(C)CC(=O)c2cc3c(N)c(C(=O)NCc4ccccc4)sc3nc2C1
| 1 |
CHEMBL2213426
| 110.35 | 6.957228 |
=
|
Cc1ccc(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)cc1C
| 1 |
CHEMBL2213426
| 131.91 | 6.879722 |
=
|
Nc1c(C(=O)Nc2ccc(Cl)c(Cl)c2)sc2nc(-c3cccs3)ccc12
| 1 |
CHEMBL2213426
| 95.41 | 7.020406 |
=
|
CC1(C)CC(=O)c2cc3c(N)c(C(=O)Nc4ccccc4Cl)sc3nc2C1
| 1 |
CHEMBL2213426
| 132.4 | 6.878112 |
=
|
CC1(C)CC(=O)c2cc3c(N)c(C(=O)Nc4ccc(Cl)cc4)sc3nc2C1
| 1 |
CHEMBL2213426
| 134.14 | 6.872442 |
=
|
CC1(C)CC(=O)c2cc3c(N)c(C(=O)Nc4ccc(F)cc4)sc3nc2C1
| 1 |
CHEMBL2213426
| 98.34 | 7.00727 |
=
|
Cc1cc(C)c(NC(=O)c2sc3nc4c(cc3c2N)C(=O)CC(C)(C)C4)c(C)c1
| 0 |
CHEMBL2213426
| 82.45 | 7.083809 |
=
|
N#Cc1ccc(NC(=O)c2sc3nc4c(cc3c2N)C(=O)CCC4)cc1
| 1 |
CHEMBL2213426
| 93.27 | 7.030258 |
=
|
Cc1ccc(NC(=O)c2sc3nc4c(cc3c2N)C(=O)CCC4)c(Br)c1
| 1 |
CHEMBL2213426
| 94.2 | 7.025949 |
=
|
Cc1ccc(NC(=O)c2sc3nc4c(cc3c2N)C(=O)CCC4)cc1Cl
| 0 |
CHEMBL2213426
| 85.93 | 7.065855 |
=
|
COc1ccc(NC(=O)c2sc3nc4c(cc3c2N)C(=O)CCC4)cc1
| 1 |
CHEMBL2213426
| 97.06 | 7.01296 |
=
|
Cc1ccc(Cl)cc1NC(=O)c1sc2nc3c(cc2c1N)C(=O)CCC3
| 0 |
CHEMBL2213426
| 41.45 | 7.382475 |
=
|
Cc1ccccc1NC(=O)c1sc2nc3c(cc2c1N)C(=O)CCC3
| 0 |
CHEMBL2213426
| 55.35 | 7.256882 |
=
|
Cc1cc(C)c(NC(=O)c2sc3nc4c(cc3c2N)C(=O)CCC4)c(C)c1
| 0 |
CHEMBL2213426
| -22.19 | null |
=
|
Nc1c(C(=O)Nc2cccc(Cl)c2)sc2nc3c(cc12)C(=O)CCC3
| 0 |
CHEMBL2213426
| 40.31 | 7.394587 |
=
|
Nc1c(C(=O)Nc2ccccc2F)sc2nc3c(cc12)C(=O)CCC3
| 0 |
CHEMBL2213426
| 4.36 | 8.360514 |
=
|
Nc1c(C(=O)Nc2ccccc2)sc2nc3c(cc12)C(=O)CCC3
| 0 |
CHEMBL2213426
| 54.68 | 7.262171 |
=
|
CC(C)(C)c1cc(C=C(C#N)C#N)cc(Br)c1O
| 1 |
CHEMBL2219039
| 104 | 6.982967 |
=
|
O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]c2ccccc12
| 0 |
CHEMBL2219039
| 50 | 7.30103 |
=
|
O=C(Nc1cccc(Nc2cc(Nc3cccc(C(F)(F)F)c3)ncn2)c1)C1CC1
| 1 |
CHEMBL2219039
| 98 | 7.008774 |
=
|
COc1ccc(Cl)cc1NC(=O)Nc1cc(C)nc2ccccc12
| 1 |
CHEMBL2219039
| 101 | 6.995679 |
=
|
CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
| 0 |
CHEMBL2219039
| 75 | 7.124939 |
=
|
Nc1ncnc2c1cnn2-c1ccccc1
| 1 |
CHEMBL2219039
| 103 | 6.987163 |
=
|
Cn1cc(/C=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)c2ccccc21
| 0 |
CHEMBL2219039
| 72 | 7.142668 |
=
|
COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC
| 0 |
CHEMBL2219039
| 37 | 7.431798 |
=
|
Cc1nc2cc3nc(-c4cccs4)cnc3cc2n1C
| 1 |
CHEMBL2219039
| 105 | 6.978811 |
=
|
Cn1cnc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
| 0 |
CHEMBL2219039
| 62 | 7.207608 |
=
|
CC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
| 1 |
CHEMBL2219039
| 101 | 6.995679 |
=
|
O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cccc([N+](=O)[O-])c1
| 0 |
CHEMBL2219039
| 95 | 7.022276 |
=
|
CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
| 0 |
CHEMBL2219039
| 90 | 7.045757 |
=
|
CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21
| 0 |
CHEMBL2219039
| 1 | 9 |
=
|
NCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1
| 0 |
CHEMBL2219039
| 76 | 7.119186 |
=
|
C=c1c(C(=O)OCC)c(C)[nH]c1=Cc1c(O)[nH]c2ccccc12
| 1 |
CHEMBL2219039
| 100 | 7 |
=
|
CC[n+]1c(/C=C/N(C)c2ccccc2)n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21
| 0 |
CHEMBL2219039
| 90 | 7.045757 |
=
|
COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC
| 1 |
CHEMBL2219039
| 100 | 7 |
=
|
COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1OC
| 1 |
CHEMBL2219039
| 107 | 6.970616 |
=
|
CC(C)(C)c1nc2c3cc[nH]c(=O)c3c3cc(F)ccc3c2[nH]1
| 1 |
CHEMBL2219039
| 103 | 6.987163 |
=
|
CCCC(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1
| 1 |
CHEMBL2219039
| 110 | 6.958607 |
=
|
O=C1NC(=O)c2cc(Nc3ccc(F)cc3)c(Nc3ccc(F)cc3)cc21
| 0 |
CHEMBL2219039
| 80 | 7.09691 |
=
|
O=[N+]([O-])/C=C/c1ccc2c(c1)OCO2
| 1 |
CHEMBL2219039
| 115 | 6.939302 |
=
|
O=C(Nc1ccc(Cl)cc1)c1ccccc1NCc1ccncc1
| 0 |
CHEMBL2219039
| 81 | 7.091515 |
=
|
CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23
| 1 |
CHEMBL2219039
| 102 | 6.9914 |
=
|
CCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCC
| 0 |
CHEMBL2219039
| 18 | 7.744727 |
=
|
O=C(c1cc2cc(O)ccc2[nH]1)c1cc2cc(O)ccc2[nH]1
| 0 |
CHEMBL2219039
| 67 | 7.173925 |
=
|
COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC
| 0 |
CHEMBL2219039
| 30 | 7.522879 |
=
|
COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC
| 1 |
CHEMBL2219039
| 109 | 6.962574 |
=
|
O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)C1=Nc1ccccc1
| 1 |
CHEMBL2219039
| 98 | 7.008774 |
=
|
c1ccc(-c2[nH]ncc2-c2ccnc3ccccc23)nc1
| 0 |
CHEMBL2219039
| 95 | 7.022276 |
=
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.