Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
Nc1cccc(F)c1C(=O)Nc1cc(NC(=O)C2CCCC2)ncc1F
| -9.009
| 16.504
| 0.465
|
O=C(Nc1cc(NC(=O)c2cccc(Cl)c2F)c(F)cn1)NC1CCC1
| -9.097
| 5.689
| 0.466
|
O=C(Nc1ccnc(NC(=O)C2CCOC2)c1)c1ccc(O)cc1Cl
| -8.633
| 3.464
| 0.467
|
Cc1coc(Nc2cc(NC(=O)c3c(N)cccc3Cl)ccn2)n1
| -8.094
| 17.936
| 0.458
|
Cc1nccc(Nc2cc(NC(=O)c3ccccc3F)ccn2)n1
| -8.276
| -2.152
| 0.453
|
Cc1cc(Nc2cc(NC(=O)c3ccc(Cl)cc3Cl)ccn2)n(C)n1
| -8.306
| 12.029
| 0.481
|
Cc1cc(Nc2cc(NC(=O)c3c(N)cccc3Cl)ccn2)no1
| -8.083
| 3.172
| 0.455
|
O=C(Nc1cc(NC(=O)C2COC2)ncc1F)c1ccc(F)cc1F
| -8.995
| 5.162
| 0.446
|
Cc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)Nc2ccccn2)c1
| -8.702
| 10.685
| 0.485
|
COc1ccc(F)cc1C(=O)Nc1ccnc(Nc2ccccn2)c1
| -8.077
| 15.762
| 0.46
|
N#CC1CC1C(=O)Nc1cc(NC(=O)c2ccc(F)cc2)c(F)cn1
| -8.983
| 2.456
| 0.453
|
Nc1cc(Cl)c(C(=O)Nc2cc(NC(=O)Oc3ccccc3)ncc2F)c(Cl)c1
| -9.459
| -0.794
| 0.491
|
Cc1cc(F)ccc1C(=O)Nc1ccnc(NC(=O)C2CC2Cl)c1
| -8.121
| 2.232
| 0.454
|
Cc1cc(Cl)ccc1C(=O)Nc1cc(NC(=O)NC2CCC2)ncc1F
| -8.769
| 5.013
| 0.478
|
CCn1cc(Nc2cc(NC(=O)c3ccc(Cl)cc3N)ccn2)cn1
| -8.149
| 10.752
| 0.474
|
O=C(Nc1cccnc1)Nc1cc(NC(=O)c2ccc(F)cc2)ccn1
| -8.225
| 9.114
| 0.467
|
COc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)NC2CC(O)C2)c1
| -8.846
| 6.171
| 0.487
|
COc1cccc(Nc2cc(NC(=O)c3ccc(N)cc3Cl)ccn2)n1
| -8.754
| 4.501
| 0.478
|
CC1CC1C(=O)Nc1cc(NC(=O)c2cccc(N)c2)c(F)cn1
| -8.983
| 11.958
| 0.45
|
O=C(Nc1cccnc1)Nc1cc(NC(=O)c2ccc(F)cc2F)ccn1
| -8.624
| 0.444
| 0.474
|
Nc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CCCCC3)c2)c(Cl)c1
| -8.919
| 9.227
| 0.492
|
Nc1ccc(C(=O)Nc2ccnc(Nc3cccc(=O)[nH]3)c2)c(Cl)c1
| -8.967
| 5.53
| 0.468
|
COc1ccnc(Nc2cc(NC(=O)c3c(F)cccc3OC)ccn2)c1
| -8.197
| 6.855
| 0.483
|
COc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)Nc2cccnc2)c1
| -8.878
| 8.539
| 0.489
|
NC(=O)c1ccc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)nc1
| -8.586
| -7.187
| 0.48
|
COc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)C2CCCC2)c1
| -8.204
| 19.705
| 0.483
|
CN(C)c1nccc(Nc2cc(NC(=O)c3ccc(Cl)cc3Cl)ccn2)n1
| -8.11
| 5.611
| 0.498
|
COc1cc(Cl)c(C(=O)Nc2ccnc(Nc3nccc(C)n3)c2)c(Cl)c1
| -8.468
| 5.419
| 0.492
|
Cc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)C2CC2Cl)c1
| -8.237
| -1.106
| 0.454
|
O=C(Nc1cc(NC(=O)c2c(F)cccc2F)ccn1)Oc1ccccc1
| -8.574
| -2.559
| 0.468
|
Cc1c(F)cccc1C(=O)Nc1ccnc(NC(=O)C2CC2C)c1
| -8.211
| 11.626
| 0.459
|
Cc1cc(Nc2cc(NC(=O)c3c(C)cccc3F)ccn2)nc(Cl)n1
| -8.219
| -3.161
| 0.471
|
Nc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)CCO)c2)c(Cl)c1
| -10.04
| 2.359
| 0.461
|
O=C(Nc1ccnc(NC(=O)C2CC2(F)F)c1)c1ccc(F)cc1Cl
| -8.699
| 1.54
| 0.448
|
O=C(Nc1cc(NC(=O)C2CCCO2)ncc1F)c1cccc(O)c1Cl
| -9.191
| 4.39
| 0.466
|
Cc1cc(Cl)ccc1C(=O)Nc1ccnc(NC(=O)C2COC2)c1
| -8.01
| 13.064
| 0.461
|
Cc1ccc(N)cc1C(=O)Nc1ccnc(NC(=O)NC2CC2)c1
| -8.592
| 4.719
| 0.46
|
Nc1ccc(C(=O)Nc2ccnc(Nc3cc(N4CCOCC4)ncn3)c2)c(Cl)c1
| -9.308
| -1.512
| 0.516
|
CC(=O)Nc1ccc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)nc1C
| -9.078
| -4.801
| 0.502
|
N#CC1CC1C(=O)Nc1cc(NC(=O)c2cc(O)ccc2F)c(F)cn1
| -9.887
| 3.309
| 0.457
|
N#CC1CC1C(=O)Nc1cc(NC(=O)c2ccc(F)cc2F)ccn1
| -8.591
| 13.843
| 0.452
|
O=C(Nc1cc(NC(=O)c2c(F)cccc2Cl)c(F)cn1)NC1CCC1
| -9.644
| -5.534
| 0.464
|
Nc1ccc(C(=O)Nc2ccnc(NC(=O)CO)c2)c(Cl)c1
| -8.568
| 0.669
| 0.445
|
Cc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)NC(C)C)c1
| -8.826
| 1.712
| 0.466
|
Nc1cccc(C(=O)Nc2ccnc(Nc3ccncn3)c2)c1F
| -8.325
| 7.541
| 0.446
|
O=C(Nc1cc(NC(=O)C2CCCC2)ncc1F)c1cccc(O)c1
| -9.103
| 10.772
| 0.462
|
O=C(Nc1cc(NC(=O)C2CC2F)ncc1F)c1ccc(O)cc1
| -9.359
| 5.675
| 0.443
|
O=C(Nc1cc(Nc2ncco2)ncc1F)c1cccc(Cl)c1
| -8.125
| 6.75
| 0.437
|
O=C(Nc1cc(NCC2CC2)ncc1F)c1cc(Cl)ccc1Cl
| -8.407
| 1.783
| 0.439
|
Cc1nc(Nc2cc(NC(=O)c3c(Cl)cccc3Br)ccn2)cc(=O)[nH]1
| -8.093
| -2.418
| 0.479
|
Cc1nccc(Nc2cc(NC(=O)c3c(N)cccc3Cl)c(F)cn2)n1
| -8.847
| -1.512
| 0.471
|
CC(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2F)ccn1
| -8.314
| 12.12
| 0.437
|
Cc1ccc(C(=O)Nc2ccnc(Nc3ccc(C#N)c(C)n3)c2)c(Cl)c1
| -8.846
| 11.535
| 0.495
|
Cc1nc(CO)cc(Nc2cc(NC(=O)c3ccc(Cl)cc3F)ccn2)n1
| -8.87
| 6.436
| 0.485
|
CC(=O)c1cc(Cl)c(C(=O)Nc2ccnc(Nc3cnn(CC(C)O)c3)c2)c(Cl)c1
| -9.43
| -0.854
| 0.522
|
Nc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)C2CCCO2)ncc1F
| -9.234
| 3.016
| 0.467
|
Cc1cccc(N)c1C(=O)Nc1ccnc(NC(=O)C2CC(=O)C2)c1
| -8.193
| 21.314
| 0.465
|
Nc1cccc(Nc2cc(NC(=O)c3c(F)cccc3Cl)c(F)cn2)n1
| -9.918
| 1.849
| 0.461
|
Cc1cccc(C(=O)Nc2ccnc(NC(=O)NCc3ccccc3)c2)c1F
| -8.911
| 9.743
| 0.487
|
Cc1ccc(Nc2cc(NC(=O)c3ccc(N)cc3Cl)ccn2)nc1
| -8.957
| 5.557
| 0.466
|
Nc1ccc(C(=O)Nc2cc(Nc3cnccn3)ncc2F)c(Cl)c1
| -9.257
| -6.978
| 0.457
|
COc1cc(Cl)cc(Cl)c1C(=O)Nc1cc(Nc2ccncc2)ncc1F
| -8.334
| 12.319
| 0.483
|
Nc1c(F)cccc1C(=O)Nc1ccnc(Nc2ccccc2)c1
| -8.516
| 11.488
| 0.456
|
COc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3ncco3)c2)c1
| -8.182
| 6.109
| 0.456
|
Cc1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC3C)ncc2F)c(Cl)c1
| -9.257
| 8.766
| 0.478
|
O=C(Nc1cc(NC(=O)C2CCOC2)ncc1F)c1c(F)cccc1Cl
| -9.093
| -2.809
| 0.462
|
Cc1ccc(F)cc1C(=O)Nc1cc(NC(=O)C2CCCC2)ncc1F
| -8.81
| 4.415
| 0.469
|
O=C(Nc1ccnc(NC(=O)C2CCOC2)c1)c1cc(F)ccc1Cl
| -8.433
| 0.144
| 0.46
|
COc1cc(Cl)cc(Cl)c1C(=O)Nc1ccnc(NC(=O)NC(C)C)c1
| -8.171
| 9.052
| 0.483
|
Cc1cccc(C(=O)Nc2ccnc(NC(=O)C(F)F)c2)c1N
| -8.143
| 19.336
| 0.445
|
O=C(Nc1cc(NC(=O)C2CC2CO)ncc1F)c1ccc(O)cc1Cl
| -9.634
| -3.314
| 0.47
|
Cc1ccc(C(=O)Nc2ccnc(NC(=O)C3CCCO3)c2)c(C)c1
| -8.251
| 17.264
| 0.474
|
COc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)Nc2cccnc2)ncc1F
| -9.023
| 0.205
| 0.493
|
O=C(NCc1ccccc1)Nc1cc(NC(=O)c2c(F)cc(F)cc2F)ccn1
| -9.173
| -0.717
| 0.485
|
Cc1ccc(Cl)cc1C(=O)Nc1cc(NC(=O)NC2CCC2)ncc1F
| -8.89
| 2.12
| 0.475
|
Cc1c(Cl)cccc1C(=O)Nc1ccnc(NC(=O)CSC(F)F)c1
| -8.411
| 13.484
| 0.469
|
COc1cccc(Cl)c1C(=O)Nc1ccnc(Nc2cc(C(C)C)nc(N)n2)c1
| -8.696
| 0.758
| 0.507
|
O=C(Nc1ccnc(NC(=O)C2COC2)c1)c1c(Cl)cccc1Cl
| -8.521
| -8.008
| 0.455
|
CC(C)OC(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2Cl)c(F)cn1
| -8.684
| 0.413
| 0.466
|
O=C(Nc1ccnc(Nc2cc(CO)ccn2)c1)c1c(Cl)cc(CO)cc1Cl
| -9.176
| 6.991
| 0.493
|
CC1CC1C(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2F)c(F)cn1
| -8.976
| -0.108
| 0.459
|
CN(C)c1nc(Cl)cc(Nc2cc(NC(=O)c3cc(O)ccc3Cl)ccn2)n1
| -8.724
| -3.531
| 0.499
|
COc1cccc(C(=O)Nc2ccnc(Nc3ccccc3)c2)c1
| -8.161
| 6.945
| 0.458
|
Nc1cccc(F)c1C(=O)Nc1cc(NC(=O)C2CC2CO)ncc1F
| -9.331
| 11.544
| 0.465
|
CSCC(=O)Nc1cc(NC(=O)c2cc(Cl)ccc2N)ccn1
| -8.057
| 19.155
| 0.454
|
COc1ccccc1C(=O)Nc1ccnc(NC(=O)C(F)F)c1
| -8.558
| 11.921
| 0.451
|
Nc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC3CO)c2)cc1
| -8.8
| 11.682
| 0.461
|
Cc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)C2CC2C#N)c1
| -8.504
| 7.48
| 0.458
|
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2c(Cl)cc(C)cc2Cl)ccn1
| -9.34
| 16.607
| 0.522
|
CC(C)c1cc(Nc2cc(NC(=O)c3ccc(F)cc3Cl)ccn2)nc(N)n1
| -8.766
| -1.685
| 0.493
|
O=C(Nc1cc(NC(=O)c2cc(F)ccc2Cl)ccn1)Oc1ccccc1
| -8.417
| -6.13
| 0.475
|
COc1ccc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3F)c2)c1
| -8.925
| -0.318
| 0.461
|
CSCC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2C(F)(F)F)ccn1
| -8.635
| 6.822
| 0.469
|
Cc1c(O)cccc1C(=O)Nc1ccnc(Nc2ncccn2)c1
| -8.944
| 10.718
| 0.46
|
Cc1cncc(Nc2cc(NC(=O)c3cc(N)ccc3Cl)ccn2)n1
| -8.438
| 10.328
| 0.468
|
CNC(=O)c1ccc(Nc2cc(NC(=O)c3cc(Cl)ccc3Cl)c(F)cn2)nc1
| -8.856
| -9.8
| 0.496
|
CC(=O)Nc1cc(NC(=O)c2ccc(N)cc2Cl)ccn1
| -8.665
| 7.958
| 0.438
|
Nc1cccc(C(=O)Nc2ccnc(Nc3ccccn3)c2)c1F
| -8.308
| 12.535
| 0.445
|
O=C(Nc1ccnc(NC(=O)C2CC2CO)c1)c1ccccc1
| -8.28
| 8.297
| 0.45
|
COc1cc(Cl)cc(Cl)c1C(=O)Nc1ccnc(Nc2cc(C)no2)c1
| -8.172
| -0.704
| 0.481
|
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