SMILES
stringlengths 14
103
| Ki
float64 -5
1.22
|
|---|---|
CN(C)C(=O)CN1CCN(CC2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1
| -0.09691
|
CN(C)C(=O)CN1CCC(CN2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1
| -0.399674
|
O=C(Nc1cn(CC(=O)N2CCN(C3CCOCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
| 0.004365
|
CN1CCC2CN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC21
| 0.113509
|
CN(C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1)C1(C#N)CC1
| 0.130768
|
CN(CC1OCCO1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
| -0.064458
|
O=C(Nc1cn(CC(=O)N2CCC(N3CCSCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
| 0.173925
|
CN(CC1(CC#N)CC1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
| 0.008774
|
N#CC1(NC2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1
| 0.124939
|
O=C(Nc1cn(CC(=O)N2CCN(C3CCOC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
| 0.055517
|
CN(CC1(C)OCCO1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
| -0.283301
|
O=C(Nc1cn(CC(=O)N2CC3CCCNC3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
| 0.107905
|
CN1CCCC2CN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC21
| 0.267606
|
O=C(Nc1cn(CC(=O)N2CCC(N3CCCOCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
| -0.170262
|
O=C(Nc1cn(CC(=O)N2CCC(N3CC[S+](O)CC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
| 0.200659
|
O=C(Nc1cn(CC(=O)N2C[C@@H]3CCN[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
| 0.05061
|
O=C(Nc1cn(CC(=O)N2CCC(N3CCNCC3=O)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
| 0.060481
|
N#CC1CN(C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)C1
| -0.113943
|
O=C(Nc1cn(CC(=O)N2CCC(N3C[C@@H]4C[C@H]3CO4)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
| -0.09691
|
CN1CCN(C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)C(=O)C1
| 0.055517
|
O=C(Nc1cn(CC(=O)N2CCC(N3CC4CC(C3)O4)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
| 0.013228
|
O=C(Nc1cn(Cc2cn(C3CCNCC3)nn2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
| 0.187087
|
O=C(Nc1cn(CC(=O)N2CCC(OCC(=O)N3CCOCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
| -0.113943
|
CN1CCC(n2cc(Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)nn2)CC1
| 0.638272
|
O=C(Nc1cn(Cc2cn(C3CCN(C4CCOC4)CC3)nn2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
| 0.823909
|
N#CCCCNC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
| -0.045323
|
O=C(Nc1cn(Cc2cn(C3CCN(C4CCOCC4)CC3)nn2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
| 0.585027
|
O=C(Nc1cn(CC(=O)N2CCN(CC3CCOCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
| 0.045757
|
CN(C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1)C1COC1
| 0.142668
|
O=C(Nc1cn(CC(=O)N2CCN(CCN3CCSCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
| -0.041393
|
N#CCCCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
| 0.075721
|
N#CC1CCN(C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1
| 0.065502
|
CC(F)(F)CNC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
| 0.154902
|
CN(CCCC#N)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
| -0.149219
|
CN(CC(C)(C)C#N)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
| 0.251812
|
CC(C)(C#N)CNC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
| 0.130768
|
CN(CC1(C#N)CC1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
| 0.19382
|
N#CC1(CNC2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1
| 0.036212
|
N#Cc1cc(F)c(C(=O)Nc2ccnc(NC(=O)[C@H]3C[C@H]3F)c2)c(Cl)c1
| -1.792392
|
O=C(Nc1cc2cc(-c3c(Cl)cccc3Cl)ccc2cn1)C1CC1
| -1.20412
|
O=C(Nc1nccc2cc(-c3c(Cl)cccc3Cl)ccc12)C1CC1
| -2.176091
|
O=C(Nc1cc2nc(-c3c(Cl)cccc3Cl)[nH]c2cn1)C1CC1
| -3.50515
|
O=C(Nc1nccc2nc(-c3c(Cl)cccc3Cl)[nH]c12)C1CC1
| -2.176091
|
Cn1c(-c2c(Cl)cccc2Cl)nc2c(NC(=O)C3CC3)nccc21
| -2.113943
|
Cn1c(-c2c(Cl)cccc2Cl)nc2ccnc(NC(=O)C3CC3)c21
| -3.322219
|
O=C(Nc1nccc2nc(-c3c(Cl)cccc3Cl)oc12)C1CC1
| -2.954243
|
O=C(Nc1nccc2oc(-c3c(Cl)cccc3Cl)nc12)C1CC1
| -2.770852
|
O=C(Nc1nccc2cc(-c3c(Cl)cccc3Cl)oc12)C1CC1
| -2.568202
|
O=C(Nc1nccc2cc(-c3c(Cl)cccc3Cl)sc12)C1CC1
| -0.819544
|
O=C(Nc1nccc2nc(-c3c(Cl)cccc3Cl)sc12)C1CC1
| -1.414973
|
O=C(Nc1nccc2nn(-c3c(Cl)cccc3Cl)cc12)C1CC1
| -2.278754
|
Clc1cccc(Cl)c1-c1nc2ccnc(Nc3ccncn3)c2[nH]1
| -1.977724
|
Cc1cc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)ncn1
| -1.322219
|
Nc1cc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)ncn1
| -1.146128
|
CNc1cc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)ncn1
| -1.414973
|
N#Cc1ccnc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)c1
| -1.968483
|
COc1cc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)ncn1
| -2.041393
|
CN(C)c1cc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)ncn1
| -1.531479
|
Clc1cccc(Cl)c1-c1nc2ccnc(Nc3cc(N4CCCC4)ncn3)c2[nH]1
| -1.20412
|
Clc1cccc(Cl)c1-c1nc2ccnc(Nc3cc(N4CCOCC4)ncn3)c2[nH]1
| -0.812913
|
OC1CCN(c2cc(Nc3nccc4nc(-c5c(Cl)cccc5Cl)[nH]c34)ncn2)CC1
| -0.732394
|
Clc1cccc(Cl)c1-c1nc2ccnc(Nc3cc(N4CCN(C5COC5)CC4)ncn3)c2[nH]1
| -1.146128
|
OCCN1CCN(c2cc(Nc3nccc4nc(-c5c(Cl)cccc5Cl)[nH]c34)ncn2)CC1
| -1
|
Cc1nccc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)n1
| -2.643453
|
Cc1nc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)cc(N(C)C)n1
| -1.633468
|
Cc1cc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)nc(N(C)C)n1
| -2.690196
|
Cc1cc(Nc2nccc3nc(-c4c(Cl)cc(C#N)cc4Cl)[nH]c23)ncn1
| -1.342423
|
N#Cc1cc(Cl)c(-c2nc3ccnc(Nc4cc(N)ncn4)c3[nH]2)c(Cl)c1
| -1.361728
|
CNc1cc(Nc2nccc3nc(-c4c(Cl)cc(C#N)cc4Cl)[nH]c23)ncn1
| -1.556303
|
CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1
| -2.60206
|
CN1CCN(CCCOc2cccc(CC(=O)Nc3nc(-c4c[nH]c5ncccc45)cs3)c2)CC1
| -3.643453
|
CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1
| -2.176091
|
CC(C)(C#N)c1cccc(-c2ccnc3[nH]ccc23)n1
| -1.113943
|
CC(C)(C#N)c1cccc(-c2ccnc3[nH]ncc23)n1
| -1.934498
|
CC(C)(C#N)c1cccc(-c2ccnc3[nH]ncc23)c1
| -2.431364
|
Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)c(C#N)cc2F)n[nH]1
| 0.346787
|
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