SMILES
stringlengths 14
103
| Ki
float64 -5
1.22
|
|---|---|
Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5ccc(OC(F)F)cc5)cc4)csc23)cn1
| -2.800002
|
Cc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
| -3.199999
|
CC1CCCN1CCc1cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2[nH]1
| -3
|
c1cc2cc(-c3ccc4cn[nH]c4c3)cnc2[nH]1
| -2.200002
|
CCN(CC)CCCNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12
| -3.199999
|
O=C1CN=C(c2ccc(F)cc2)c2cn[nH]c2N1
| -5
|
CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
| -3
|
NS(=O)(=O)c1cccc(Nc2ncc3ccn(Cc4ccccc4)c3n2)c1
| -0.700011
|
c1ccc(CNc2nc(Nc3cc(C4CC4)[nH]n3)c3sccc3n2)cc1
| -0.299943
|
CCCS(=O)(=O)Nc1ccc(-c2ccc3[nH]nc(NC(=O)CC)c3c2)cc1
| -1.599992
|
CNC(=O)C=Cc1cnc(N)c2c(-c3cc(F)c4[nH]c(C)cc4c3)csc12
| -2.400002
|
O=c1[nH]c2cc(Br)cnc2[nH]1
| -4.9
|
CNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)csc12
| -1
|
Cc1cc(Nc2nc(Cl)cc(NCc3ccccc3)n2)n[nH]1
| -1.100026
|
O=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1
| -2.800002
|
CCCCCCCCCCCCCCCC[n+]1ccn(Cc2ccccc2)c1C
| -2.900001
|
NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1F
| -2
|
Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCCCCCCCCN)cnc(N)c34)cc2)c1
| -3.199999
|
Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C)c5)cnc(N)c34)cc2)c1
| -1.800029
|
OCc1cc(-c2ccc3[nH]ncc3c2)on1
| -4.4
|
NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
| -1.299943
|
COc1cc(Nc2ncnc(N3CCCc4cc(C)ccc43)n2)cc(OC)c1OC
| -3.400001
|
COc1ccc(-c2cc3nccn3c(Nc3ccccc3C(N)=O)n2)cc1OC
| -2.900001
|
CC(C)(C)c1ccc2nc(-c3n[nH]c4ccccc34)[nH]c2c1
| -1.700011
|
CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
| 0.100015
|
Cn1cc(Nc2ncc(Cl)c(Nc3ccccc3C(N)=O)n2)cn1
| -0.800029
|
CCN(CC)CCNC(=O)C=Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12
| -2.200002
|
Nc1nnc2cncc(Cl)n12
| -4.5
|
CNC(=O)C=Cc1cnc(N)c2c(-c3ccc4c(c3)OCO4)csc12
| -2.900001
|
OCC(CO)Nc1ncnc2[nH]cc(-c3ccccc3)c12
| -2.700002
|
CCS(=O)(=O)Nc1ccc(-c2ccc3[nH]nc(N)c3c2)cc1
| -1.700011
|
CS(=O)(=O)Nc1ccc(-c2ccc3[nH]nc(N)c3c2)cc1
| -1.899985
|
O=c1[nH]cnc2c(Cl)cccc12
| -4.2
|
CC1CCN(C(=O)CO)CC1N(C)c1ncnc2[nH]ccc12
| -2.500003
|
CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
| -2.099991
|
Cc1cc(=O)n2ccc(CN(C)C)c(O)c2n1
| -1.899985
|
CCN(C(C)=O)c1ccc(Nc2nc(NC3CC3)c3nc[nH]c3n2)cc1
| -1.100026
|
Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc1)CCN2
| -2.700002
|
Clc1cc(-c2c[nH]c3ncccc23)nc(NC2CCOCC2)n1
| -2.500003
|
Cn1cc(-c2cc3nc(Br)cnc3[nH]2)c2ccccc21
| -3.100002
|
Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCN)cnc(N)c34)cc2)c1
| -2.500003
|
Cc1c(-c2ccc3[nH]nc(N)c3c2)nnn1Cc1ccccc1
| -2.200002
|
CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
| -3
|
CC(=O)c1cccc(-c2ccc3nccn3n2)c1
| -4.5
|
Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cncc21
| -1.899985
|
Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
| -2.800002
|
Cn1cc(Nc2ncc(Br)c(Nc3ccccc3C(N)=O)n2)cn1
| -0.599992
|
Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
| -1.800029
|
CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
| -2.900001
|
c1ccc(CNc2cc(-c3c[nH]c4ncccc34)ncn2)cc1
| -1.800029
|
Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#Cc5cccnc5)cnc(N)c34)cc2)c1
| -2.700002
|
Nc1cc2nc(-c3ccccc3)cn2cn1
| -4.1
|
CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
| -1.599992
|
CC(=O)NCC(=O)N1C2CCC1c1cc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)ccc12
| -0.599992
|
OCCNc1cc2cc(-c3ccsc3)ccc2cn1
| -2.900001
|
CCC(=O)Nc1ccc(C(=O)N2CCNCC2)c(O)c1
| -2.700002
|
CSc1cnc2c(ccc3cnccc32)c1O
| -3.100002
|
COc1ccc(C(=O)Nc2n[nH]c3ccc(-c4cn(Cc5ccccc5)nn4)cc23)cc1OC
| -2.099991
|
CC(=NNC(=N)N)c1cc(NC(=O)c2cccc(C(=O)Nc3cc(C(C)=NNC(=N)N)cc(C(C)=NNC(=N)N)c3)c2)cc(C(C)=NNC(=N)N)c1
| -2.300008
|
O=c1[nH][nH]c2ccc(Br)cc12
| -4.4
|
O=C1NN=Cc2c[nH]c3cc(NC(=O)C4CC4c4ccccc4)cc1c23
| -1.200029
|
Cc1cccc(NC(=O)Nc2ccc(-c3coc4ncnc(N)c34)cc2)c1
| -3.100002
|
O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2cc(F)c(F)cc12
| -3.400001
|
Clc1cc(Nc2nc(NC3CC3)c3sccc3n2)ccc1N1CCOCC1
| -3.100002
|
NC(=O)c1cc(-c2cccs2)n2nccc2n1
| -4.9
|
CC(C)Oc1cc(Nc2nc(NC(C)c3ccc(F)cn3)ncc2Cl)n[nH]1
| -2
|
O=c1[nH]c2ccc(Cl)cc2c2ncnn12
| -5
|
CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
| -1.299943
|
CN(C)C1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1
| -3.100002
|
COC(=O)c1c(N)nc2ccccn12
| -4.9
|
Cn1cc(-c2cc3nc(Br)cnc3[nH]2)c2cc(F)ccc21
| -2.900001
|
CCCNC(=O)c1ccc(Nc2nc(CC)c3cc[nH]c3n2)cc1
| -3
|
COCCOC1CCC(n2nc(-c3ccc(Nc4nc5cc(C)cc(C)c5o4)cc3)c3c(N)ncnc32)CC1
| -1.599992
|
NC1CCCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)C1
| -3.100002
|
Fc1cnc(Nc2ccccc2)nc1Nc1ccccc1
| -1.200029
|
Nc1ncnc2c1c(I)nn2C1CCC(O)CC1
| -2.600003
|
c1ccc(-c2ccnc3[nH]ccc23)cc1
| -4.3
|
Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2)c1
| -2.600003
|
Nc1n[nH]c2cccc(-c3ccc(Br)cc3)c12
| -3.100002
|
ON=C(c1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
| -3.299999
|
CC(C)Cc1cc(-c2ccc3[nH]nc(N)c3c2)on1
| -2.200002
|
Nc1nc(=O)[nH]c2sccc12
| -4.9
|
CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
| -1.899985
|
Cn1cc(-c2cnn3c(N)c(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)cnc23)cn1
| -1.700011
|
Cc1cccc(Nc2nc(NC3CCCCC3N)cnc2C(N)=O)c1
| -2.800002
|
COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
| -2.200002
|
O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(F)c2)n1
| -2.300008
|
CCCS(=O)(=O)Nc1ccc(-c2ccc3[nH]nc(N)c3c2)cc1
| -0.200029
|
O=C1NCc2ccc(-c3ccc(Cl)cc3)cc21
| -5
|
CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3c(F)ccc(F)c3Cl)CCN4)cn2)CC1
| -2.800002
|
CC(C)=C(C)c1cccc2c(CCCOc3cccc(Cl)c3Cl)c(C(=O)O)[nH]c12
| -3
|
CCC(N)(C#Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12)CC
| -2.900001
|
COc1ccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)cc1
| -1.200029
|
CC(Nc1cncc(-n2cnc3ccc(C#N)cc32)n1)c1ccccc1F
| -1.800029
|
COc1cc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3C(N)=O)n2)cc(OC)c1OC
| -1.40002
|
c1ccc(C2CCc3[nH]ncc3C2)cc1
| -4.8
|
O=C1Nc2cc(-c3ccc(O)cc3)ccc2C1=Cc1ccc[nH]1
| -0.700011
|
c1nc(-c2ccc3c(c2)OCO3)c2cc[nH]c2n1
| -3
|
CC(C)(C)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2[nH]1
| -0.40002
|
COc1cc(-c2csc3c(C=CC(=O)NCCN(C)C)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
| -3.400001
|
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