SMILES
stringlengths 14
75
| Ki
float64 -4.9
0.5
|
|---|---|
Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
| -2.900001
|
Cc1cc(O)ccc1-n1cc(C(=O)NN)c(=O)c2ccc(-c3ccncc3)cc21
| -2.200002
|
O=C(Cc1cccs1)Nc1nc2ccccc2s1
| -2.700002
|
Nc1nnc2cncc(Cl)n12
| -2.700002
|
Cc1nsc2[nH]cc(C(=O)O)c(=O)c12
| -3.199999
|
Cc1ccccc1NC(=O)Nc1ccc2c(c1)CCc1sc3ncnc(N)c3c1-2
| -2.300008
|
Nc1ncnc2c1sc1ncnc(N)c12
| -1.100026
|
CNC(=O)C=Cc1cnc(N)c2c(-c3ccc4c(c3)OCO4)csc12
| -3.6
|
O=C1NCc2c1cccc2-c1ccc(Nc2nc3ccccc3o2)cc1
| -2.900001
|
OCC(CO)Nc1ncnc2[nH]cc(-c3ccccc3)c12
| -0.899985
|
CCS(=O)(=O)Nc1ccc(-c2ccc3[nH]nc(N)c3c2)cc1
| -2.600003
|
Cc1cc(C(C)Nc2ccccc2)c2nc(N3CCOCC3)cc(=O)n2c1
| -3.400001
|
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
| -2.500003
|
CCN(CC)CCNc1ccc(O)c2ccccc12
| -3.299999
|
CN(C)CC(C)(C)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3cnccn23)n1
| -3.6
|
CC(=O)Nc1cc(N)c(C#N)c(-c2ccccc2)n1
| -3
|
Nc1nonc1-n1nnc(C(=O)NN=Cc2cccs2)c1-c1cccs1
| -3.9
|
Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)cnn4c3N)cc2)c1
| -2.300008
|
COc1cccc(-c2cc3c(=O)[nH]c4ccccc4n3c2)c1
| -2.400002
|
COc1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)c(OC)c1
| -3
|
CS(=O)(=O)Nc1ccc(-c2ccc3[nH]nc(N)c3c2)cc1
| -2.300008
|
O=c1[nH]cnc2c(Cl)cccc12
| -2.700002
|
CC1=NN(c2ccccc2)C(=O)C1=Cc1c(C)c(C#N)c2nc3ccccc3n2c1O
| -3.299999
|
NC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1
| -2.300008
|
COc1cccc(C(C)NC(=O)c2ccc(-c3ccncn3)cc2)c1
| -2.300008
|
Cc1cccc(CNc2cc(-c3c[nH]c4ncccc34)ncn2)c1
| -0.800029
|
CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
| -2.900001
|
O=C(Nc1cnccn1)Nc1ccnc2ccccc12
| -2.700002
|
CC(N)COc1cnc(Cl)c(C=Cc2ccncc2)c1
| -2.700002
|
O=c1cc(Cc2nc3ccccc3[nH]2)[nH]n1-c1ccccc1
| -3.100002
|
Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
| -2.700002
|
Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
| -2.800002
|
O=C(NNC(=S)Nc1ccc(Cl)cc1)C(O)(c1ccccc1)c1ccccc1
| -3.5
|
O=C(Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12)c1cccc(Cl)c1
| -0.899985
|
Cc1cc(=O)n2ccc(CN(C)C)c(O)c2n1
| -0.899985
|
COc1cc(-c2ccc3c(c2)Nc2ccc(C(=O)NCCNC(C)=O)cc2NC3=O)ccc1O
| -3
|
Cc1cccc(NC(=O)Nc2ccc(-c3csc4ccnc(N)c34)cc2)c1
| -3
|
CCN(C(C)=O)c1ccc(Nc2nc(NC3CC3)c3nc[nH]c3n2)cc1
| -2.600003
|
O=C(O)c1c2c(nc3ccccc13)C(=C1CCCC1)CC2
| -3.299999
|
Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc1)CCN2
| -2.300008
|
Nc1n[nH]c2c(-c3ccccc3)cccc12
| -4.9
|
Cn1cc(-c2cc3nc(Br)cnc3[nH]2)c2ccccc21
| -2.600003
|
O=C1CC(c2ccc(Cl)cc2)Cc2[nH]c3cc(Cl)ccc3c(=O)c21
| -3.8
|
Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCN)cnc(N)c34)cc2)c1
| -3.7
|
CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1
| -3.100002
|
COc1ccc(CCN(C)C(=O)CCc2ccc(Cl)c(Cl)c2)cc1OC
| -3.299999
|
Cc1c(-c2ccc3[nH]nc(N)c3c2)nnn1Cc1ccccc1
| -1
|
O=C1NCCc2[nH]c(-c3ccncc3)cc21
| -0.599992
|
Cc1nccn2c(-c3ccnc(NCCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
| -3.8
|
CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
| -2
|
CC(=O)c1cccc(-c2ccc3nccn3n2)c1
| -3.7
|
COc1cc(C=C2SC(=Nc3ccccc3)NC2=O)ccc1O
| -1.499962
|
Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
| -3.100002
|
O=C(Nc1n[nH]c2nc3ccccc3cc12)c1ccncc1
| -2.500003
|
C(=Cc1cncc(OC2CCNC2)c1)c1ccncc1
| -2.600003
|
Cn1cc(-c2ccccc2)c2nc(-c3ccncc3)cc(=O)n21
| -1.499962
|
O=C(NC(CO)Cc1ccc(Cl)cc1)c1ccc(-c2ccncc2)cc1
| -3.100002
|
Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cncc21
| -2
|
FC(F)(F)c1ccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c(C(F)(F)F)c1
| -2.400002
|
O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2cc(C(F)(F)F)ccc12
| -2.200002
|
CCCC(=O)Nc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
| -0.899985
|
CNCC(=O)NC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1
| -0.100026
|
COc1ccccc1-c1ccnc(Nc2cccc(S(C)(=O)=O)c2)n1
| -2.700002
|
O=C(c1cc(-c2ccc3[nH]ncc3c2)on1)N1CCCC(O)C1
| -2.800002
|
CCOC(=O)C1=C(N)n2c(sc(=Cc3cccs3)c2=O)=C(C(N)=O)C1c1cccs1
| -3.299999
|
COc1cccc(Nc2ncnc3ccccc23)c1
| -3
|
Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
| -1.899985
|
O=C1NCCc2[nH]c(-c3ccnc(Cl)c3)cc21
| -1
|
O=C(Nc1nc2ccccc2n1CCCO)c1cccc([N+](=O)[O-])c1
| -1.200029
|
N#Cc1ccc2nc(N)n(-c3nccs3)c2c1
| -2.300008
|
CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
| -1.200029
|
NC(=O)c1cc2c(-c3ccc(F)cc3)cncc2s1
| -2.200002
|
COc1ccc2c(NC(=O)Nc3cccc(C(F)(F)F)n3)ccnc2c1
| -1.40002
|
Nc1ncnc2sc3c(c12)-c1ccc(NC(=O)Nc2ccccc2)cc1CC3
| -1.700011
|
Cc1csc2nc(N)nn12
| -4.5
|
NC(=O)c1cccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)c1
| -1.200029
|
Oc1c2ccccc2c2c3c(cccc13)N=N2
| -1.800029
|
c1ccc(CNc2cc(-c3c[nH]c4ncccc34)ncn2)cc1
| -0.700011
|
O=C(NNC(=S)Nc1ccc(F)cc1)C(O)(c1ccccc1)c1ccccc1
| -2.900001
|
CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=Cc1c(C)c(C#N)c2nc3ccccc3n2c1O
| -3.400001
|
Cc1c[nH]c(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)n1
| -3.199999
|
COCCn1c(C)c(C)sc1=NC(=O)c1cc(SC)ccc1Cl
| -3.7
|
Cn1c(N)nc2sc(C(N)=O)cc21
| -4.4
|
Cc1cc2nnc(SCc3cn4ccccc4n3)n2c2ccccc12
| -3.9
|
NC(=O)c1sc2ccc(Cl)c(Cl)c2c1NC(=O)c1ccc(Cl)cc1
| -2
|
O=c1[nH]c2sc3c(c2c2nc(-c4ccncc4)nn12)CCCC3
| -2.700002
|
CC(=O)NCC(=O)N1C2CCC1c1cc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)ccc12
| -2.300008
|
OCCNc1cc2cc(-c3ccsc3)ccc2cn1
| -2.500003
|
O=C(NCc1ccc(Cl)cc1)Nc1cccc2[nH]ncc12
| -2.900001
|
Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12
| -2.800002
|
CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21
| -2.800002
|
O=S(=O)(O)c1ccc(NCc2ccc3c(c2)OCO3)c2c(O)cccc12
| -3
|
CCCCNc1cc(-c2ccncc2)cc2[nH]nc(N)c12
| -0.499962
|
CCC(=O)Nc1ccc(C(=O)N2CCNCC2)c(O)c1
| -1.599992
|
O=c1[nH]cc(I)c2nc(-c3cccc(Cl)c3)cn12
| -1.700011
|
CN(C)CCOc1cccc(-c2nc3c(C(N)=O)cccc3[nH]2)c1
| -3.8
|
FC(F)(F)c1cccc(CNc2cc(-c3c[nH]c4ncccc34)ncn2)c1
| -1.800029
|
COCC#Cc1cccc2c1Cc1c(-c3cccs3)n[nH]c1-2
| -2.700002
|
c1cncc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)c1
| -3.5
|
Nc1ccc(-c2csc3c(C=Cc4nc5ccccc5[nH]4)cnc(N)c23)cc1
| -2.800002
|
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