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MoleculeACE_chembl262_ki

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SMILES
stringlengths
14
72
Ki
float64
-5
1.05
Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
-1.30103
Cc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)c(-c3ccc(F)cc3)nn2n1
-1.30103
Cc1ccc2c(-c3ccnc(Nc4ccc(F)c(F)c4)n3)c(-c3ccc(F)cc3)nn2n1
-1
Cc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c(-c3ccc(F)cc3)nn2n1
-1
Cc1ccc2c(-c3ccnc(Nc4ccc(Cl)c(C(F)(F)F)c4)n3)c(-c3ccc(F)cc3)nn2n1
-1.69897
c1ccc(Nc2nccc(-c3c(C4CC4)nn4ncccc34)n2)cc1
-4.278754
Fc1ccc(Nc2nccc(-c3c(C4CC4)nn4ncccc34)n2)cc1F
-4.361728
COCCOc1cnn2ncc(-c3ccnc(Nc4cccc(OC)c4)n3)c2c1
-1.90309
Cc1ccc2c(-c3ccnc(Nc4ccc(F)c(F)c4)n3)c(-c3ccccc3)nn2n1
-1.477121
Cc1ccc2c(-c3ccnc(Nc4ccc(Cl)c(C(F)(F)F)c4)n3)c(-c3ccccc3)nn2n1
-2
Cc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c(-c3ccccc3)nn2n1
-1.477121
Cc1ccc2c(-c3ccnc(Nc4ccccc4)n3)c(-c3cccc(C(F)(F)F)c3)nn2n1
-2.897627
Cc1ccc2c(-c3ccnc(Nc4ccc(F)c(F)c4)n3)c(-c3cccc(C(F)(F)F)c3)nn2n1
-3.198657
Cc1ccc2c(-c3ccnc(Nc4ccc(Cl)c(C(F)(F)F)c4)n3)c(-c3cccc(C(F)(F)F)c3)nn2n1
-2.799341
Cc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c(-c3cccc(C(F)(F)F)c3)nn2n1
-2.176091
Cc1ccc2c(-c3ccnc(Nc4ccccc4)n3)c(-c3ccc(F)cc3)nn2n1
-1.30103
c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
-1.161368
CN(c1ccccc1)c1nccc(-c2cnn3ncccc23)n1
-4.298853
Cc1ccccc1Nc1nccc(-c2cnn3ncccc23)n1
-3.778151
COc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1
-1
CC(C)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
-1.477121
CCC(C)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
-2.079181
CC(C)(C)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
-1.69897
COc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1OC
-1.041787
Fc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1F
-1
Clc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1Cl
-1
COc1cc(Nc2nccc(-c3cnn4ncccc34)n2)cc(OC)c1
-1
Oc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)cnn2n1
-1
COc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)cnn2n1
-1.69897
CCOc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)cnn2n1
-2.278754
CCCOc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)cnn2n1
-2.897627
COc1cccc(Nc2nccc(-c3cnn4nc(OC)ccc34)n2)c1
-2
COc1ccc2c(-c3ccnc(Nc4cccc(OC(F)(F)F)c4)n3)cnn2n1
-1.69897
COc1ccc2c(-c3ccnc(Nc4ccc(C#N)cc4)n3)cnn2n1
-1.69897
COc1ccc2c(-c3ccnc(Nc4ccc([N+](=O)[O-])cc4)n3)cnn2n1
-1.845098
COc1cc(Nc2nccc(-c3cnn4nc(OC)ccc34)n2)cc(OC)c1
-2.079181
COc1cc(Nc2nccc(-c3cnn4nc(OC)ccc34)n2)cc(C(F)(F)F)c1
-2.278754
CCOc1ccc2c(-c3ccnc(Nc4cc(OC)cc(C(F)(F)F)c4)n3)cnn2n1
-3.499687
COc1ccc2c(-c3ccnc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)cnn2n1
-2.799341
COc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)cnn2n1
-1.477121
Cc1ccc2c(-c3ccnc(Nc4ccc(C(F)(F)F)cc4)n3)cnn2n1
-1.69897
COc1cc(Nc2nccc(-c3cnn4nc(C)ccc34)n2)cc(C(F)(F)F)c1
-1
Cc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)cnn2n1
-1
FC(F)(F)c1cccc(Nc2nccc(-c3cnn4nc(-c5ccccc5)ccc34)n2)c1
-2.176091
c1ccc(-c2ccc3c(-c4ccnc(Nc5ccc6c(c5)OCCO6)n4)cnn3n2)cc1
-2.079181
c1ccc(Nc2nccc(-c3c(-c4ccccc4)nn4ncccc34)n2)cc1
-1
FC(F)(F)c1cccc(Nc2nccc(-c3c(-c4ccccc4)nn4ncccc34)n2)c1
-1
Fc1ccc(Nc2nccc(-c3c(-c4ccccc4)nn4ncccc34)n2)cc1F
-1
Fc1cc(F)cc(Nc2nccc(-c3c(-c4ccccc4)nn4ncccc34)n2)c1
-1
FC(F)(F)c1cc(Nc2nccc(-c3c(-c4ccccc4)nn4ncccc34)n2)ccc1Cl
-1.30103
Fc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccccc3)n2)cc1
-1.30103
Fc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)cc1
-1.30103
Fc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(F)c(F)c3)n2)cc1
-1.30103
Fc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)cc1
-1.60206
Fc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1
-1
COc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccccc3)n2)cc1
-3.699838
COc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)cc1
-4.499687
COc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(F)c(F)c3)n2)cc1
-3.899821
COc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)cc1
-4.491362
COc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1
-3.699838
FC(F)(F)c1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccccc3)n2)c1
-2.176091
Fc1ccc(Nc2nccc(-c3c(-c4cccc(C(F)(F)F)c4)nn4ncccc34)n2)cc1F
-2.491362
FC(F)(F)c1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)c1
-1.69897
FC(F)(F)c1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)c1
-3
Clc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccccc3)n2)cc1
-3.09691
FC(F)(F)c1cccc(Nc2nccc(-c3c(-c4ccc(Cl)cc4)nn4ncccc34)n2)c1
-3.399674
Fc1ccc(Nc2nccc(-c3c(-c4ccc(Cl)cc4)nn4ncccc34)n2)cc1F
-3
FC(F)(F)c1cc(Nc2nccc(-c3c(-c4ccc(Cl)cc4)nn4ncccc34)n2)ccc1Cl
-3.599883
Clc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1
-2.897627
Cc1ccc2c(-c3ccnc(Nc4ccccc4)n3)c(-c3ccccc3)nn2n1
-1.69897
Cc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)c(-c3ccccc3)nn2n1
-1.60206
COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
-3.90309
COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
-1.527716
Cc1cc(Nc2nc(-c3ccccc3)nc3ccccc23)n[nH]1
-1.342423
CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)c3ccccc3n2)cc1
-3.014521
O[C@H]1CC[C@H](Nc2ccc3nnc(-c4cccc(C(F)(F)F)c4)n3n2)CC1
-2.361728
FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCNCC4)nn23)c1
-3.462398
O=[N+]([O-])c1ccc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)nc1
1.045757
Cc1cc(Nc2nc(-c3ccncc3)nc3ccccc23)n[nH]1
-1.863323
Cc1cc(Nc2nc(Nc3ccccc3)nc3ccccc23)n[nH]1
-1.380211
Cc1cc(Nc2nc(N(C)c3ccccc3)nc3ccccc23)n[nH]1
-2.494155
Cc1cc(Nc2nc(Oc3ccccc3)nc3ccccc23)n[nH]1
-1.70757
Cc1cc(Nc2nc(Sc3ccccc3)nc3ccccc23)n[nH]1
-2.232996
Cc1cc(Nc2nc(Sc3ccccc3Cl)nc3ccccc23)n[nH]1
-2.100371
Cc1cc(Nc2nc(Sc3cccc(Cl)c3)nc3ccccc23)n[nH]1
-1.518514
Cc1cc(Nc2nc(Sc3ccc(Cl)cc3)nc3ccccc23)n[nH]1
-1.643453
Cc1cc(Nc2nc(Sc3cccc(Cl)c3Cl)nc3ccccc23)n[nH]1
-1.681241
Cc1cc(Nc2nc(Sc3ccc(Cl)cc3Cl)nc3ccccc23)n[nH]1
-0.90309
Cc1cc(Nc2nc(Sc3c(Cl)cccc3Cl)nc3ccccc23)n[nH]1
-2.053078
COc1ccccc1Sc1nc(Nc2cc(C)[nH]n2)c2ccccc2n1
-2.334454
COc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1
-2.093422
COc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1OC
-3.067443
Cc1cc(Nc2nc(Sc3ccc(NS(C)(=O)=O)cc3)nc3ccccc23)n[nH]1
-1.826075
CC(=O)N(C)c1ccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1
-1.230449
CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1
-3.176091
Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc3ccccc23)n[nH]1
-3.118595
CC(=O)Nc1ccc(Sc2nc(Nc3cc[nH]n3)c3ccccc3n2)cc1
-2.781755
CC(=O)Nc1ccc(Sc2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)cc1
-2.528917
COc1cc2c(C)cc3c(c2cc1OC)C(=O)NC3=O
-2.4133
O=C1NN=C(c2cccnc2)/C1=N/Nc1ccccc1Cl
-2.30103