SMILES
stringlengths 14
103
| Ki
float64 -5
1.22
|
|---|---|
NC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(N)=O
| -0.69897
|
O[C@H]1CC[C@H](Nc2ccc3nnc(-c4cccc(C(F)(F)F)c4)n3n2)CC1
| -3.380211
|
c1ccc(-c2ncnc3[nH]ccc23)cc1
| -2.683947
|
Clc1cnc2[nH]cc(-c3ccccc3)c2c1
| -2.414973
|
CCC1Nc2ccccc2-c2ccnc3[nH]cc1c23
| -3.230449
|
CC(C)CC1Nc2ccccc2-c2ccnc3[nH]cc1c23
| -3.531479
|
CC(C)C1Nc2ccccc2-c2ccnc3[nH]cc1c23
| -3.30103
|
CC(C)(C)C1Nc2ccccc2-c2ccnc3[nH]cc1c23
| -3.322219
|
COC(=O)CC1Nc2ccccc2-c2ccnc3[nH]cc1c23
| -2.662758
|
c1ccc2c(c1)NCc1c[nH]c3nccc-2c13
| -2.875061
|
c1ccc2c(c1)NC(C1CCCCC1)c1c[nH]c3nccc-2c13
| -3.462398
|
c1ccc(COCC2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
| -3.255273
|
c1ccc(CC2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
| -3
|
OCCCCC1Nc2ccccc2-c2ccnc3[nH]cc1c23
| -3.380211
|
OCCCC1Nc2ccccc2-c2ccnc3[nH]cc1c23
| -3.380211
|
c1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
| -2.568202
|
Fc1ccccc1C1Nc2ccccc2-c2ccnc3[nH]cc1c23
| -2.342423
|
Fc1cccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)c1
| -2.30103
|
Fc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
| -2.690196
|
Fc1cccc(F)c1C1Nc2ccccc2-c2ccnc3[nH]cc1c23
| -2.113943
|
Fc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)c(F)c1
| -2.322219
|
Fc1ccc(F)c(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)c1F
| -1.748188
|
Fc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)c(F)c1F
| -2.447158
|
Oc1ccccc1C1Nc2ccccc2-c2ccnc3[nH]cc1c23
| -3.041393
|
Oc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
| -0.20412
|
Oc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1F
| 0.30103
|
Oc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)c(F)c1
| 0.221849
|
OB(O)c1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
| -1.113943
|
Oc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)c(Cl)c1
| -0.60206
|
Oc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1Br
| -0.30103
|
COc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
| -1.623249
|
OCc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
| -0.477121
|
Nc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
| -1.851258
|
CS(=O)(=O)Nc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
| -3.322219
|
O=C(O)c1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
| -3.491362
|
CNC(=O)c1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
| -3.623249
|
c1ccc2c(c1)NC(c1ccncc1)c1c[nH]c3nccc-2c13
| -3.113943
|
c1ccc(C2Nc3ccccc3-c3ncnc4[nH]cc2c34)cc1
| -3.579784
|
Fc1cccc(C2Nc3ccccc3-c3ncnc4[nH]cc2c34)c1
| -3.176091
|
Oc1ccc(C2Nc3ccccc3-c3ncnc4[nH]cc2c34)c(F)c1
| -0
|
Oc1ccc(C2Nc3ccccc3-c3ncnc4[nH]cc2c34)cc1F
| -0
|
Oc1ccc(C2=Nc3ccccc3-c3ncnc4[nH]cc2c34)c(Cl)c1
| 0.09691
|
OCCCCC1=Nc2ccccc2-c2ncnc3[nH]cc1c23
| -2.60206
|
O=C1c2ccccc2C2c3c[nH]c4nccc(c34)-c3ccccc3N12
| -3.653213
|
COC(=O)C1(c2ccc([N+](=O)[O-])cc2)Nc2ccccc2-c2ccnc3[nH]cc1c23
| -2.322219
|
COC(=O)C1(c2ccc(O)c(F)c2)Nc2ccccc2-c2ccnc3[nH]cc1c23
| -1.462398
|
COC(=O)C1(c2ccc(O)cc2)Nc2ccccc2-c2ccnc3[nH]cc1c23
| -2.322219
|
CCOC(=O)C1(c2ccc(O)cc2)Nc2ccccc2-c2ncnc3[nH]cc1c23
| -2.799341
|
O=C1NC(c2ccc(O)cc2F)c2c[nH]c3nccc(c23)-c2ccccc21
| -1.531479
|
COc1ccc(C2NC(=O)c3ccccc3-c3ccnc4[nH]cc2c34)cc1
| -3.579784
|
COc1ccncc1C1=NNC(=O)/C1=N\Nc1ccccc1
| -3.544068
|
CCCc1cn(-c2ccc3[nH]ncc3c2)nn1
| -2.878522
|
OCCCc1cn(-c2ccc3[nH]ncc3c2)nn1
| -3.162266
|
c1cc2[nH]ncc2cc1-n1cc(C2CC2)nn1
| -3.162266
|
c1cc2[nH]ncc2cc1-n1cc(C2CCCC2)nn1
| -2.898176
|
c1cc2[nH]ncc2cc1-n1cc(CC2CCCCC2)nn1
| -2.448706
|
c1ccc(CCc2cn(-c3ccc4[nH]ncc4c3)nn2)cc1
| -2.953276
|
c1ccc(CCCc2cn(-c3ccc4[nH]ncc4c3)nn2)cc1
| -2.808886
|
c1cc2[nH]ncc2cc1-c1c[nH]nn1
| -3.162266
|
Clc1cccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c1
| -3.161368
|
Nc1n[nH]c2ccc(-c3cc(Cc4ccccc4)no3)cc12
| -1.20412
|
CCCc1cc(-c2ccc3[nH]ncc3c2)on1
| -2.683047
|
CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)n1
| -2.568202
|
Nc1nc(Nc2cc(N3CCOCC3)ccc2F)nn1-c1ccccn1
| -2.770852
|
COc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1OC
| -1.826075
|
Cc1cccc(-c2[nH]c(-c3ccnc(N)n3)cc2C(N)=O)c1C
| -3.100002
|
CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
| -2
|
N#CCOc1ccc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2Br)cc1
| 0.100015
|
COc1cccc(C(=O)Nc2n[nH]c3ccc(-c4cn(Cc5ccccc5)nn4)cc23)c1
| -2.900001
|
Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
| -0.599992
|
CC(=O)Nc1c(C(N)=O)sc2ccc(Cl)c(Cl)c12
| -2.900001
|
NC(COc1cncc(-c2ccc3c(c2)C(=Cc2ccc[nH]2)C(=O)N3)c1)Cc1ccccc1
| -1.800029
|
NC1CCC(Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1
| -2.400002
|
NC1CCCCC1Nc1nccc(-c2c[nH]c3ncccc23)n1
| -2.900001
|
O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1
| -1.499962
|
OC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1
| -2.300008
|
CCn1c(C)c(-c2ccnc(Nc3cccc(OC)c3)n2)sc1=O
| -1.899985
|
CC(C)(CNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1)CNS(C)(=O)=O
| -3.400001
|
Fc1ccc(-c2ccc3nccn3n2)cn1
| -5
|
CN1c2ccc(N)cc2C(c2ccccc2)c2cc(N)ccc21
| -3
|
OCCNc1cc2cc(-c3cccnc3)ccc2cn1
| -3.100002
|
Nc1n[nH]c2ncc(Br)cc12
| -4
|
CCCCN(CCC#N)C(=O)c1ccc2nc(-c3n[nH]c4ccccc34)[nH]c2c1
| -2
|
C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
| -3.100002
|
NS(=O)(=O)c1cccc(Nc2ncc3ccn(-c4ccccc4)c3n2)c1
| -1.100026
|
CCOC(=O)Cc1nc2c3cc(Br)ccc3[nH]c(=O)n2n1
| -3.400001
|
COc1ccc2c(c1)C(=Cc1c[nH]cn1)C(=O)N2
| -2.700002
|
CCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccc5[nH]ncc5c4)n3)cc2)CC1
| -0.40002
|
Cn1cc(-c2cc3nc(Br)cnc3[nH]2)c2cc(C#N)ccc21
| -2.700002
|
O=C1NCCc2[nH]c(-c3ccnc(C=Cc4ccccc4)c3)cc21
| -2.800002
|
Cc1cccc(NC(=O)Cc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
| -2.800002
|
Cc1ccnc2[nH]c3cc(C(C)C)ccc3c(=O)c12
| -2.800002
|
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ccn1
| -2.800002
|
Nc1ncnc2scc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
| -2.200002
|
N#Cc1ccc2nc(N)n(-c3nc4c(s3)CCCC4)c2c1
| -3.400001
|
Nc1n[nH]c2ccc(-c3nnn(Cc4ccccc4)c3I)cc12
| -1.100026
|
COCOc1cccc(OCOC)c1-c1ccc(NS(C)(=O)=O)cc1C(=O)OC
| -3.299999
|
COc1ccc(C2=NNc3cccc4c(OC)ccc2c34)cc1OC
| -3
|
CNC(=O)COc1ccc(Nc2nc(Nc3ccc(C)c(S(N)(=O)=O)c3)ncc2F)cc1
| -1.299943
|
CC(=O)Nc1cccc(CNc2c(Nc3ccc4[nH]ncc4c3)c(=O)c2=O)c1
| -2.600003
|
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