SMILES stringlengths 14 72 | Ki float64 -5 1.05 |
|---|---|
c1cn2c(NC3CCCCC3)c(-c3ccc4[nH]ncc4c3)nc2s1 | -2.807535 |
Cc1cccc(-c2[nH]c(-c3ccnc(N)n3)cc2C(N)=O)c1C | -1.40002 |
COc1ccc(CNc2c(Nc3ccncc3)c(=O)c2=O)c(OC)c1 | -2.700002 |
Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12 | -3.299999 |
O=C1Nc2ccccc2Nc2cc(-c3ccncc3F)ccc21 | -2.200002 |
CC(=O)Nc1c(C(N)=O)sc2ccc(Cl)c(Cl)c12 | -3.7 |
COc1cccc(C(=O)Nc2cnc3[nH]cc(-c4ccccc4)c3c2)c1 | -2.700002 |
NC1CCCCC1Nc1nccc(-c2c[nH]c3ncccc23)n1 | -2.300008 |
Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)Nc3nc[nH]n3)cc12 | -2.800002 |
NC(COCc1ccccc1)COc1cncc(C=Cc2ccncc2)c1 | -3.8 |
Nc1ncnn2ccc(C(=O)Nc3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12 | -3.6 |
OC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1 | -1.700011 |
Cc1nc2ccc(NS(=O)(=O)c3ccc(N)cc3)cc2nc1C | -2 |
Cc1ccccc1-c1cccc2c1c(Nc1ccccc1)c(C(=O)O)n2CCCOc1cccc2ccccc12 | -3.299999 |
OC(COc1cncc(C=Cc2ccncc2)c1)Cc1c[nH]c2ccccc12 | -2.900001 |
CSc1c[nH]c2ncnc(NCCCO)c12 | -3.400001 |
CC(C)(CNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1)CNS(C)(=O)=O | -3.199999 |
O=C(Nc1cnccn1)Nc1ccnc2c(F)cccc12 | -0.700011 |
COc1ccccc1C(=O)Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12 | -0.700011 |
CN1c2ccc(N)cc2C(c2ccccc2)c2cc(N)ccc21 | -3.100002 |
OCCNc1cc2cc(-c3cccnc3)ccc2cn1 | -3 |
NS(=O)(=O)c1cccc(Nc2ncc3ccn(-c4ccccc4)c3n2)c1 | -2 |
CCOC(=O)Cc1nc2c3cc(Br)ccc3[nH]c(=O)n2n1 | -3 |
Nc1ncnc2c1C(=O)Nc1ccccc1N2 | -3.7 |
CC(C)(CO)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3c(Cl)nccn23)n1 | -3.5 |
CCc1nc2c(c3cc(OC)c(OC)cc13)C(=O)NC2=O | -1.899985 |
COc1ccc2c(c1)C(=Cc1c[nH]cn1)C(=O)N2 | -2.200002 |
Cc1ccnc(Nc2cc(C)nc(-c3ccccc3)n2)c1 | -2.500003 |
O=CN(O)C(CS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(O)cc1 | -3.199999 |
Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCNS(C)(=O)=O)cnc(N)c34)cc2)c1 | -3.299999 |
Cn1cc(-c2cc3nc(Br)cnc3[nH]2)c2cc(C#N)ccc21 | -2.800002 |
Cc1ccnc2[nH]c3cc(C(C)C)ccc3c(=O)c12 | -2.400002 |
Fc1ccc(-c2nc3sccn3c2-c2ccncc2)cc1 | -3.199999 |
NC(=O)c1cc2c(-c3ccc(Br)cc3)cncc2s1 | -2 |
COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CCO)c5)cnc(N)c34)cc2)cc1 | -3.299999 |
COc1ccc(CN(C)C)cc1Nc1nccc(-c2c(-c3cccc(NC(=O)Cc4ccccc4)c3)nc3sccn23)n1 | -3.199999 |
O=c1cc(-c2ccc(F)cc2)[nH]c2c(-c3ccc(F)cc3)cnn12 | -2.700002 |
COc1cc(C=C2SC(=O)NC2=O)ccc1O | -3.6 |
Cc1n[nH]c2c1C(c1ccccc1I)C(C#N)=C(N)O2 | -3.5 |
Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 | -3.400001 |
CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2C | -3.7 |
CCCCNc1cc(-c2c[nH]c3ncccc23)ncn1 | -1.700011 |
CCN1CCN(c2ccc(Nc3ncc(C#N)c(Nc4ccc5[nH]ncc5c4)n3)cc2)CC1 | -3.199999 |
Nc1n[nH]c2ccc(-c3nnn(Cc4ccccc4)c3I)cc12 | -1.299943 |
Cc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C(C)C(=O)N(C)C)c5)cnc(N)c34)cc2)cc1 | -3.8 |
CC(=O)Nc1cccc(CNc2c(Nc3ccc4[nH]ncc4c3)c(=O)c2=O)c1 | -1.899985 |
Cc1ccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)cc1C | -3.8 |
COCC(C)(C)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3c(C)nccn23)n1 | -3 |
O=C1CCCN1Cc1ccc2c(c1)[nH]c(=O)c1cccn12 | -1.700011 |
NC(COc1cncc(-c2ccc3[nH]c(=O)oc3c2)c1)Cc1c[nH]c2ccccc12 | -2.800002 |
Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5ccc(OC(F)F)cc5)cc4)csc23)cn1 | -2.300008 |
COCCN(C)C(=O)c1c(-c2ccc3[nH]ncc3c2)nnn1Cc1ccccc1 | -2 |
CC(C)(C)Oc1cc(-c2ccncc2)cc2[nH]nc(N)c12 | -2.800002 |
O=c1cc(-c2ccncc2)nc(NC2CCCCC2)[nH]1 | -2.300008 |
CCOc1ccccc1C=NNC(=O)c1nnn(-c2nonc2N)c1N1CCCC1 | -1.599992 |
Fc1ccc(-c2nc3occn3c2-c2ccnc(NC3CCNCC3)n2)cc1 | -2.300008 |
O=C(Cc1ccc(Cl)cc1)Nc1[nH]nc2c1CCC2 | -2.300008 |
CC(C)CNC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1 | -2.800002 |
Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCN5CCCC5)cnc(N)c34)cc2)c1 | -2.900001 |
COCCNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1 | -2.099991 |
c1cc2cc(-c3ccc4cn[nH]c4c3)cnc2[nH]1 | -3.7 |
Cc1ccc(C(=O)Nc2c(C(N)=O)sc3ccc(Cl)c(Cl)c23)cc1 | -3.6 |
O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2cc(OC(F)F)ccc12 | -1.100026 |
O=C(O)c1cc2c(-c3cccc(F)c3)cncc2s1 | -2.400002 |
CC(C)(CO)CCCNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1 | -1.499962 |
Oc1ccc(Nc2ncnc3scc(Cl)c23)cc1 | -3.100002 |
CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(C(=O)NCC#N)c2)n1 | -3.100002 |
CCNc1nc2cc(Cl)c(OC)cc2nc1NCC | -2.700002 |
O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2c(F)ccc(F)c12 | -0.899985 |
Cc1ccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)cc1F | -0.499962 |
CCc1c(-c2ccc(C(C)=O)cc2)[nH]c2nccnc12 | -2.900001 |
COc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3)cc2)c1 | -2.800002 |
CN(C)c1cc2sncc2cc1NC(=O)C(=O)O | -2.600003 |
c1ccc(CNc2nc(Nc3cc(C4CC4)[nH]n3)c3sccc3n2)cc1 | -0.899985 |
COc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3)c(C)c2)c1 | -2 |
Cc1ccc(NC(=O)Nc2ccc(-c3coc4ncnc(N)c34)cc2)cc1 | -3.7 |
Cc1ccc(-n2nc(C)c3c(=O)c4cc(Cl)ccc4n(O)c32)cc1 | -3.5 |
NC(=O)c1sc2c(Br)ccc(Cl)c2c1N | -3.400001 |
O=c1c(NCc2ccc(Cl)c(Cl)c2)c(Nc2ccncc2)c1=O | -1.800029 |
COc1cc(C=C2SC(=S)NC2=O)ccc1O | -2.900001 |
O=C(Nc1cnc2[nH]cc(-c3ccccc3)c2c1)c1c(F)cccc1F | -2.700002 |
CCc1cccc(NC(=O)Nc2ccc3c(c2)CCc2sc4ncnc(N)c4c2-3)c1 | -3 |
O=c1[nH]c2cc(Br)cnc2[nH]1 | -4.8 |
Cc1cc(Nc2nc(Cl)cc(NCc3ccccc3)n2)n[nH]1 | -1.700011 |
COCC(C)Nc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1 | -2.400002 |
O=C(NC(CO)c1cc(Cl)cc(Cl)c1)c1ccc(-c2ccncc2)cc1 | -3 |
c1ccc(-c2n[nH]cc2-c2ccncc2)cc1 | -2.400002 |
[2H]C([2H])([2H])Oc1cccc(C(C)NC(=O)c2sc(-c3ccncc3)nc2C)c1 | -3.299999 |
Cc1cc(-c2ccccc2)n(-c2cc(NN=Cc3ccco3)ncn2)n1 | -2 |
NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1F | -1.40002 |
Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCCCCCCCCN)cnc(N)c34)cc2)c1 | -2.800002 |
O=c1c(NCc2ccc(Cl)cc2)c(Nc2ccncc2)c1=O | -2.500003 |
COc1cc(-c2ccc3c(c2)Nc2ccc(C(=O)NCc4cccc(F)c4)cc2NC3=O)ccc1O | -2.400002 |
Cc1nc2ccccn2c1-c1csc(Nc2ccc(O)cc2)n1 | -3.5 |
OCc1cc(-c2ccc3[nH]ncc3c2)on1 | -3.5 |
NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl | -0.800029 |
CC(C)n1nnc2ccc(-c3c(-c4ccc(F)cc4F)nc4occn34)cc21 | -3.100002 |
O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCCC4=O)c3)n2)c1 | -1.700011 |
Cc1nccn2c(-c3ccnc(NCC(C)(C)C(=O)O)n3)c(-c3ccc(F)cc3F)nc12 | -3.299999 |
CC(C)(O)CNc1nccc(-c2c(-c3ccc(F)cc3F)nc3c(CC4CC4)nccn23)n1 | -3.8 |
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