SMILES
stringlengths 14
75
| Ki
float64 -4.9
0.5
|
|---|---|
O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
| -1.976808
|
Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
| -2.400002
|
O=c1[nH]cnc2c(-c3ccccc3)c(C(F)(F)F)sc12
| -3.299999
|
O=C1Nc2ccccc2Nc2cc(-c3ccncc3F)ccc21
| -1.40002
|
Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
| -1.700011
|
NC(=O)c1sc(-n2cnc3ccccc32)cc1OCc1ccccc1C(F)(F)F
| -3
|
CC(=O)Nc1c(C(N)=O)sc2ccc(Cl)c(Cl)c12
| -1.899985
|
NC(COc1cncc(-c2ccc3c(c2)C(=Cc2ccc[nH]2)C(=O)N3)c1)Cc1ccccc1
| 0.500038
|
Cc1cccc(NC(=O)Nc2ccc(-c3csc4nc(N)nc(N)c34)cc2)c1
| -3.6
|
COc1cccc(C(=O)Nc2cnc3[nH]cc(-c4ccccc4)c3c2)c1
| -2.300008
|
CCCC(=O)Nc1n[nH]c2ccc(-c3nnn(Cc4ccccc4)c3-c3ccccc3)cc12
| -0.800029
|
COc1nc(N)c(C#N)c(-c2ccc(Cl)cc2Cl)c1C#N
| -3.9
|
NC1CCCCC1Nc1nccc(-c2c[nH]c3ncccc23)n1
| -0.800029
|
NC(COCc1ccccc1)COc1cncc(C=Cc2ccncc2)c1
| -2.600003
|
O=c1[nH][nH]c2cccc(-c3ccccc3)c12
| -3
|
CCCc1ccc2nccc(NC(=O)Nc3cccc(C(F)(F)F)n3)c2c1
| -2.200002
|
O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1
| -2
|
O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2
| -2.800002
|
COCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3cnccn23)n1
| -2.300008
|
O=C(Nc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1)c1ccccc1
| -1.40002
|
c1ccc(Nc2ncnc3ccccc23)cc1
| -3
|
CN(C)CCCOc1cc(-c2ccncc2)cc2[nH]nc(N)c12
| -1.899985
|
OC(COc1cncc(C=Cc2ccncc2)c1)Cc1c[nH]c2ccccc12
| -1.200029
|
CSc1c[nH]c2ncnc(NCCCO)c12
| -1.599992
|
CC(C)(CNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1)CNS(C)(=O)=O
| -0.700011
|
O=C(Nc1cnccn1)Nc1ccnc2c(F)cccc12
| -2.400002
|
CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
| -3.400001
|
COc1ccccc1C(=O)Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12
| -0.599992
|
Fc1ccc(-c2ccc3nccn3n2)cn1
| -2.900001
|
O=C(NCc1ccccc1)Nc1ncc([N+](=O)[O-])s1
| -3.9
|
CN1c2ccc(N)cc2C(c2ccccc2)c2cc(N)ccc21
| -1.40002
|
O=C(NCc1ccc(Cl)c(Cl)c1)Nc1ccc2[nH]ncc2c1
| -2.300008
|
CNC(=O)c1cc2c(-c3ccccc3F)n[nH]c2s1
| -2.099991
|
COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1
| -2.600003
|
OCCNc1cc2cc(-c3cccnc3)ccc2cn1
| -0.499962
|
O=C1NCc2c1cccc2-c1cccs1
| -3.6
|
Nc1n[nH]c2ncc(Br)cc12
| -3.400001
|
Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
| -1.899985
|
CCCCN(CCC#N)C(=O)c1ccc2nc(-c3n[nH]c4ccccc34)[nH]c2c1
| -1.40002
|
Cc1cccc(-c2ccc3c(c2)C(=O)NC3)c1
| -3
|
C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
| -3
|
NS(=O)(=O)c1cccc(Nc2ncc3ccn(-c4ccccc4)c3n2)c1
| -0.700011
|
CCOC(=O)Cc1nc2c3cc(Br)ccc3[nH]c(=O)n2n1
| -2.900001
|
CCc1ccc2nccc(NC(=O)Nc3cccc(C(F)(F)F)n3)c2c1
| -2.400002
|
Nc1ncnc2c1C(=O)Nc1ccccc1N2
| -2.300008
|
Clc1cc2nn[nH]c2cc1Cl
| -3.5
|
O=c1[nH]cnc2c1oc1ccc(Cl)cc12
| -2.800002
|
COc1ccc2c(c1)C(=Cc1c[nH]cn1)C(=O)N2
| -2.400002
|
NC1CCC(Nc2cc(Cl)nc(-c3c[nH]c4ncccc34)n2)CC1
| -1.40002
|
c1ccc2c(c1)Cc1c[nH]nc1-2
| -4.3
|
Cc1ccnc(Nc2cc(C)nc(-c3ccccc3)n2)c1
| -1.800029
|
Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
| -1.499962
|
CS(=O)(=O)NCCNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
| -0.599992
|
CCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccc5[nH]ncc5c4)n3)cc2)CC1
| -1.40002
|
O=C1NCCc2[nH]c(-c3ccnc(C=Cc4ccccc4)c3)cc21
| -0.800029
|
NC(=O)c1cc(Cl)cc2[nH]c(-c3ccc(C4CCCNC4)cc3F)nc12
| -3.5
|
O=C(O)c1csc2c1NCCNC2=O
| -3.6
|
Cc1ccnc2[nH]c3cc(C(C)C)ccc3c(=O)c12
| -2.099991
|
CCCCNc1n[s+](O)nc1Nc1ccc(F)cc1
| -3.6
|
NC(=O)c1cc2c(-c3ccc(Br)cc3)cncc2s1
| -2.200002
|
Cc1cc(NC(=O)CCNC(=O)Nc2nc(C)c(-c3ccc(-n4cccn4)cc3)s2)no1
| -2.300008
|
COc1ccc(CN(C)C)cc1Nc1nccc(-c2c(-c3cccc(NC(=O)Cc4ccccc4)c3)nc3sccn23)n1
| -2.400002
|
O=c1cc(-c2ccc(F)cc2)[nH]c2c(-c3ccc(F)cc3)cnn12
| -2.200002
|
COc1cc(C=C2SC(=O)NC2=O)ccc1O
| -2
|
CC(O)Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1
| -3.8
|
O=c1[nH]cc(I)c2nc(-c3ccccc3)cn12
| -2.700002
|
NCCOc1cncc(C=Cc2ccncc2)c1
| -2.200002
|
Nc1ncnc2scc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
| -3.100002
|
CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2C
| -2.800002
|
COc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3)c(F)c2)c1
| -3.199999
|
CCCCNc1cc(-c2c[nH]c3ncccc23)ncn1
| -1.299943
|
CCN1CCN(c2ccc(Nc3ncc(C#N)c(Nc4ccc5[nH]ncc5c4)n3)cc2)CC1
| -1.252853
|
N#Cc1ccc2nc(N)n(-c3nc4c(s3)CCCC4)c2c1
| -3.100002
|
Nc1n[nH]c2ccc(-c3nnn(Cc4ccccc4)c3I)cc12
| -1.100026
|
COCOc1cccc(OCOC)c1-c1ccc(NS(C)(=O)=O)cc1C(=O)OC
| -2.700002
|
NC(=O)C1CCCN(C(=O)c2cc(-c3ccc4[nH]ncc4c3)on2)C1
| -2.600003
|
O=C1c2cc([N+](=O)[O-])ccc2-n2c1nc1cccc(Br)c1c2=O
| -3.100002
|
COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
| -1.299943
|
Nc1n[nH]c2cccc(-c3ccc(F)cc3)c12
| -1.599992
|
COc1ccc(C2=NNc3cccc4c(OC)ccc2c34)cc1OC
| -1.800029
|
CN(C)CCCOc1cc2c(c(-c3ccc(Nc4nc5ccccc5o4)cc3)c1)CNC2=O
| -2.900001
|
Cc1cc(NC(=O)Cc2ccc(-c3cccc4[nH]nc(N)c34)cc2)ccc1F
| -1.899985
|
CNC(=O)COc1ccc(Nc2nc(Nc3ccc(C)c(S(N)(=O)=O)c3)ncc2F)cc1
| -2.500003
|
CC(=O)Nc1cccc(CNc2c(Nc3ccc4[nH]ncc4c3)c(=O)c2=O)c1
| -1.800029
|
Cc1nnc(-c2ccccc2)c(C#N)n1
| -4.9
|
CN(C)c1ccc(CNC(=O)c2cc3c(-c4ccccc4)n[nH]c3s2)cc1
| -3.6
|
CC(C)(CN)CNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
| -0.700011
|
O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
| -2.500003
|
NC(COc1cncc(-c2ccc3[nH]c(=O)oc3c2)c1)Cc1c[nH]c2ccccc12
| -0.700011
|
Oc1cnc2ccc(-c3ccncc3)cc2c1
| -1.40002
|
N#Cc1cccc(C(=O)Nc2n[nH]c3ccc(-c4cn(Cc5ccccc5)nn4)cc23)c1
| -0.599992
|
CC(Nc1nccc(-c2c(-c3ccc(F)cc3)nc3occn23)n1)c1ccccc1
| -3.6
|
O=c1[nH]c2cc(Cl)cc(Cl)c2c(-c2cc(Cl)ccc2O)c1O
| -2.600003
|
Cc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
| -3
|
O=C(Nc1cccc2[nH]ncc12)NC1CCc2c1cccc2N1CCCC1
| -2.900001
|
CN(C)C1CCCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)C1
| -1.100026
|
O=C1NCc2c(Br)cccc21
| -3.8
|
COCCN(C)C(=O)c1c(-c2ccc3[nH]ncc3c2)nnn1Cc1ccccc1
| -2.900001
|
CC(C)(C)Oc1cc(-c2ccncc2)cc2[nH]nc(N)c12
| -1.100026
|
CC1=NN(c2cccc(Br)c2)C(=O)C1=Cc1c(C)c(C#N)c2nc3ccccc3n2c1O
| -2.800002
|
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