SMILES stringlengths 14 75 | Ki float64 -4.9 0.5 |
|---|---|
O=C(NC(CO)Cc1ccccc1)c1ccc(-c2ccncc2)cc1F | -2.800002 |
CC(N)C1CCC(C(=O)Nc2ccncc2)CC1 | -2.500003 |
CC(C)OC1=NNC(=O)C1=Cc1c[nH]c2ccccc12 | -3.100002 |
CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1 | -3.5 |
COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC | -2.600003 |
CCOC(=O)c1c(C)n(-c2ccc(I)cc2)c2c1cc(O)c1ccccc12 | -2.900001 |
CN(C)CC(=O)Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12 | -1.899985 |
Cc1ccccc1NC(=O)Nc1ccc(NC(=O)c2csc3ncnc(N)c23)cc1 | -3.5 |
COc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3F)cc2OC)c1 | -2.500003 |
CCCCNc1c(-c2ccc3[nH]ncc3c2)nc2ncccn12 | -0.599992 |
Nc1nccc2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12 | -2.700002 |
O=C1Nc2ccccc2Nc2cc(-c3ccncc3)ccc21 | -1.599992 |
Nc1nccc2scc(-c3ccc(NC(=O)Nc4cccc(Br)c4)cc3)c12 | -2.300008 |
CCCNC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1 | -1.200029 |
CCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21 | -2.300008 |
CSc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | -3.8 |
COc1ccc2c(NC(=O)Nc3cccc(Br)n3)ccnc2c1 | -0.700011 |
O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(-c3ccc(CO)cc3)s1)CC2 | -2.800002 |
CNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1 | -0.499962 |
Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12 | -3 |
NC(=O)c1csc2c1NCCC2=O | -3.7 |
Cc1cc(OCC2CCC(C(=O)O)C2)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl | -3.299999 |
Cc1cc2cc(-c3csc4c(-c5cccc(S(C)(=O)=O)c5)cnc(N)c34)ccc2[nH]1 | -2.600003 |
O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1 | -2.500003 |
c1ccc(C2CCc3[nH]ncc32)cc1 | -4.1 |
Cc1cc(=O)[nH]nc1-c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1 | -3.299999 |
O=C(Nc1cnc2[nH]cc(-c3ccccc3)c2c1)c1cccc(F)c1F | -2.500003 |
CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Cl | -1.40002 |
CSc1nn(-c2ccccn2)c(N)c1C(N)=O | -2.500003 |
COc1cc2c(cc1F)C(c1ccccc1Cl)=Nc1c(n[nH]c1C)N2 | -3 |
O=C(c1cccc(-c2cnc3[nH]ccc3c2)c1)N1CCOCC1 | -3.8 |
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