Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
COc1cccc(C)c1C(=O)Nc1cc(NC(=O)C2CCOC2)ncc1F
| -8.689
| -1.908
| 0.476
|
Nc1nc(Nc2cc(NC(=O)c3cc(Cl)ccc3Cl)ccn2)cc(C2CC2)n1
| -8.247
| -2.524
| 0.487
|
COc1cncc(Nc2cc(NC(=O)c3c(C)cccc3Cl)ccn2)n1
| -8.257
| 8.541
| 0.477
|
COc1cc(F)ccc1C(=O)Nc1cc(NC(=O)C2CC2(C)C)ncc1F
| -8.867
| -6.103
| 0.481
|
Cc1c(O)cccc1C(=O)Nc1cc(NC(=O)C2CCCC2)ncc1F
| -9.332
| 8.31
| 0.473
|
COc1ccc(F)cc1C(=O)Nc1cc(NC(=O)C2(C)CC2)ncc1F
| -8.326
| -3.338
| 0.467
|
O=C(Nc1ccnc(Nc2ccncn2)c1)c1c(Cl)cc(CO)cc1Cl
| -8.704
| 8.501
| 0.48
|
COc1cccc(C(=O)Nc2cc(NC(=O)C3CC(=O)C3)ncc2F)c1F
| -8.799
| 4.452
| 0.478
|
Cc1cc(O)ccc1C(=O)Nc1ccnc(NC(=O)C2CC2CO)c1
| -9.054
| 8.697
| 0.471
|
NC(=O)C1CC1C(=O)Nc1cc(NC(=O)c2cc(F)ccc2Cl)c(F)cn1
| -8.949
| -7.374
| 0.476
|
CC(C)CC(=O)Nc1cc(NC(=O)c2c(F)cccc2F)ccn1
| -8.735
| 2.739
| 0.449
|
Cc1cc(Nc2cc(NC(=O)c3cc(O)ccc3Cl)ccn2)nc(N(C)C)n1
| -8.877
| -11.233
| 0.492
|
O=C(Nc1cc(NC(=O)C2CC2CO)ncc1F)c1ccc(O)cc1F
| -9.88
| -0.796
| 0.463
|
Cc1cnc(Nc2cc(NC(=O)c3c(Cl)cccc3Br)c(F)cn2)cn1
| -8.429
| 8.174
| 0.47
|
Cc1nc(Nc2cc(NC(=O)c3cccc(Cl)c3C)ccn2)ccc1C#N
| -8.285
| 8.981
| 0.49
|
Nc1nc(Nc2cc(NC(=O)c3c(F)cccc3Cl)c(F)cn2)cc(C2CC2)n1
| -9.928
| -10.557
| 0.488
|
Cn1ccc(Nc2cc(NC(=O)c3c(N)cccc3Cl)ccn2)n1
| -8.347
| 10.566
| 0.461
|
O=C(Nc1cc(NC(=O)C2CC2F)ncc1F)c1ccc(F)cc1
| -8.947
| 7.847
| 0.441
|
CC(C)NC(=O)Nc1cc(NC(=O)c2ccccc2Cl)c(F)cn1
| -9.388
| -7.352
| 0.454
|
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2cccc(F)c2)c(F)cn1
| -8.621
| 9.092
| 0.461
|
O=C(Nc1cc(NC(=O)c2cc(Cl)ccc2F)ccn1)NC1CCC1
| -8.45
| -0.402
| 0.465
|
O=C(Nc1cc(NC(=O)C2CC2Cl)ncc1F)c1cc(O)ccc1Cl
| -9.722
| -9.959
| 0.461
|
Nc1cccc(Nc2cc(NC(=O)c3ccc(Cl)cc3Cl)ccn2)n1
| -8.418
| 13.8
| 0.469
|
O=C(Nc1cc(NC(=O)C2CCOC2)ncc1F)c1c(Cl)cc(CO)cc1Cl
| -9.062
| 13.115
| 0.494
|
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2ccccn2)ccn1
| -8.671
| 10.065
| 0.493
|
Cc1ccc(C(=O)Nc2cc(NC(=O)C3CC3CO)ncc2F)c(F)c1
| -9.105
| 9.452
| 0.473
|
CN(c1ccc(Nc2cc(NC(=O)c3c(F)cccc3Cl)ccn2)nc1)S(C)(=O)=O
| -9.113
| -12.354
| 0.514
|
CC(=O)Nc1cc(NC(=O)c2cccc(Cl)c2F)ccn1
| -8.328
| 5.051
| 0.435
|
O=C(CC1CC1)Nc1cc(NC(=O)c2ccccc2C(F)(F)F)ccn1
| -8.396
| 3.502
| 0.467
|
O=C(Nc1ccnc(NC(=O)C2CC2CO)c1)c1c(Cl)cccc1C(F)(F)F
| -8.715
| 8.378
| 0.481
|
O=C(Nc1cc(NC(=O)c2cc(Cl)ccc2Cl)c(F)cn1)NC1CCC1
| -9.032
| -6.651
| 0.467
|
Cc1nc(Cl)cc(Nc2cc(NC(=O)c3c(F)cc(F)cc3F)ccn2)n1
| -8.888
| -0.743
| 0.468
|
Cc1cc(Cl)ccc1C(=O)Nc1cc(NC(=O)C2CC2C)ncc1F
| -8.74
| 2.074
| 0.469
|
CCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(OC)cc2Cl)ccn1
| -8.376
| 4.142
| 0.469
|
O=C(Nc1ccnc(Nc2cccnn2)c1)c1cccc(O)c1
| -8.304
| 5.735
| 0.447
|
O=C(Nc1cc(Nc2ccccn2)ncc1F)c1c(F)cccc1F
| -8.959
| 0.384
| 0.444
|
O=C(Nc1ccnc(Nc2ccncc2)c1)c1c(F)cccc1F
| -8.37
| -6.043
| 0.446
|
COc1ccc(C(=O)Nc2cc(NC(=O)C3CC3C#N)ncc2F)c(F)c1
| -9.259
| -4.045
| 0.475
|
Cc1c(N)cccc1C(=O)Nc1cc(NC(=O)C2CCCCC2)ncc1F
| -8.697
| 14.871
| 0.485
|
O=C(Nc1ccnc(Nc2cnn(C3CCOCC3)c2)c1)c1cc(Cl)ccc1F
| -8.657
| -8.352
| 0.498
|
Cc1cccc(C)c1C(=O)Nc1cc(NC(=O)C2CC2)ncc1F
| -9.184
| 12.641
| 0.454
|
O=C(Nc1cc(NC(=O)c2c(Cl)cccc2C(F)(F)F)ccn1)NC1CCC1
| -8.821
| 6.536
| 0.483
|
O=C(Nc1cc(NC(=O)C2CC2CO)ncc1F)c1c(F)cccc1Br
| -9.649
| -2.553
| 0.465
|
Cc1ccc(C(=O)Nc2ccnc(Nc3cnn(C4CCOCC4)c3)c2)c(Cl)c1
| -8.611
| -3.226
| 0.515
|
COc1cc(Cl)ccc1C(=O)Nc1cc(Nc2cc(CO)ccn2)ncc1F
| -8.584
| 18.14
| 0.491
|
O=C(Nc1ccnc(Nc2cccc(CO)n2)c1)c1ccncc1
| -8.022
| 5.948
| 0.464
|
O=C(Nc1cc(NC(=O)C2COC2)ncc1F)c1cccnc1
| -8.216
| 8.203
| 0.44
|
O=C(Nc1cc(NC(=O)c2cc(F)ccc2Cl)c(F)cn1)c1ccon1
| -8.125
| -4.353
| 0.449
|
CNC(=O)Nc1cc(NC(=O)c2cccc(F)c2F)ccn1
| -8.219
| -6.844
| 0.43
|
COc1ccc(C(=O)Nc2cc(Nc3ccncc3)ncc2F)c(Cl)c1
| -8.758
| -2.121
| 0.475
|
O=C(CF)Nc1cc(NC(=O)c2c(Cl)cc(Cl)cc2Cl)ccn1
| -8.294
| 8.255
| 0.455
|
CNc1nc(Nc2cc(NC(=O)c3ccc(N)cc3Cl)ccn2)cc(C(F)(F)F)n1
| -9.075
| 2.109
| 0.5
|
COc1ccc(C(=O)Nc2cc(NC(=O)Oc3ccccc3)ncc2F)c(Cl)c1
| -8.89
| -2.356
| 0.507
|
COc1ccnc(Nc2cc(NC(=O)c3c(Cl)cc(C(C)O)cc3Cl)ccn2)c1
| -8.744
| 15.849
| 0.512
|
COc1cccc(C(=O)Nc2cc(NC(=O)C3CC(O)C3)ncc2F)c1C
| -9.316
| 10.211
| 0.488
|
Cc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC(O)C3)c2)c1C
| -8.317
| 11.795
| 0.473
|
COc1cccc(C(=O)Nc2cc(NC(=O)C3CC3(F)F)ncc2F)c1
| -8.617
| 14.388
| 0.459
|
Cc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)C2CC2(C)C)ncc1F
| -8.697
| 9.583
| 0.478
|
COc1c(F)cccc1C(=O)Nc1ccnc(NC(=O)C2CC2C#N)c1
| -8.507
| 4.933
| 0.472
|
COc1ccc(C(=O)Nc2cc(NC(=O)C3CC3CO)ncc2F)c(Cl)c1
| -9.414
| 1.959
| 0.488
|
O=C(Nc1ccnc(Nc2ncccn2)c1)c1ccc(F)cc1
| -8.046
| 19.241
| 0.443
|
CC(C)OC(=O)Nc1cc(NC(=O)c2ccccc2Cl)c(F)cn1
| -9.041
| -8.855
| 0.457
|
CN(C)c1cncc(Nc2cc(NC(=O)c3cccc(N)c3)ccn2)n1
| -8.281
| 9.636
| 0.48
|
O=C(Nc1cc(NC(=O)c2cc(O)ccc2Cl)c(F)cn1)NC1CCC1
| -9.953
| -11.445
| 0.466
|
CNC(=O)c1ccc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)nc1
| -8.374
| -3.91
| 0.497
|
CCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(N3CCOCC3)cc2Cl)c(F)cn1
| -8.883
| 10.208
| 0.524
|
O=C(Nc1cccnc1)Nc1cc(NC(=O)c2c(Cl)cccc2Br)ccn1
| -8.5
| -0.42
| 0.485
|
CC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C(C)O)cc2Cl)c(F)cn1
| -9.162
| 11.23
| 0.479
|
CCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C)cc2Cl)ccn1
| -8.393
| 9.195
| 0.455
|
O=C(Nc1cc(Nc2ccccn2)ncc1F)c1c(Cl)cccc1Br
| -8.696
| 3.244
| 0.464
|
COc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC3(F)F)c2)c1F
| -8.317
| 8.199
| 0.461
|
CNc1nc(C)cc(Nc2cc(NC(=O)c3ccc(F)cc3Cl)ccn2)n1
| -8.872
| 1.638
| 0.484
|
O=C(Nc1cc(NC(=O)c2ccncc2)c(F)cn1)NC1CC1
| -8.308
| 4.256
| 0.442
|
Cc1cc(F)ccc1C(=O)Nc1cc(NC(=O)C2COC2)ncc1F
| -8.787
| 5.745
| 0.454
|
Cc1ccc(C(=O)Nc2cc(NC(=O)C3CC3C)ncc2F)c(N)c1
| -8.859
| 15.971
| 0.469
|
COc1c(F)cccc1C(=O)Nc1cc(NC(=O)C2CCCO2)ncc1F
| -8.639
| -11.178
| 0.476
|
COc1nccc(Nc2cc(NC(=O)c3c(N)cccc3Cl)c(F)cn2)n1
| -8.609
| -1.222
| 0.476
|
Cc1cc(Nc2cc(NC(=O)c3ccccc3Cl)c(F)cn2)n(C)n1
| -9.154
| -5.333
| 0.464
|
COc1ccc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC3C)ncc2F)c1
| -9.115
| -6.334
| 0.474
|
CCc1nc(C)cc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)n1
| -8.983
| -3.066
| 0.483
|
O=C(Nc1cc(NC(=O)C2CC(O)C2)ncc1F)c1cc(O)ccc1F
| -10.09
| 2.856
| 0.461
|
C=Cc1cc(Cl)c(C(=O)Nc2cc(NC(=O)NCC)ncc2F)c(Cl)c1
| -9.316
| 0.615
| 0.477
|
COc1ccnc(Nc2cc(NC(=O)c3c(Cl)cc(C=O)cc3Cl)c(F)cn2)c1
| -8.539
| 16.476
| 0.496
|
Nc1cccc(C(=O)Nc2ccnc(NC(=O)NCc3ccccc3)c2)c1Cl
| -9.178
| 4.444
| 0.494
|
O=C(Nc1cccnc1)Nc1cc(NC(=O)c2cc(F)ccc2Cl)ccn1
| -8.808
| -8.283
| 0.477
|
O=C(Nc1cc(Nc2ccccn2)ncc1F)c1ccc(F)cc1Cl
| -8.905
| -0.126
| 0.451
|
CC(C)OC(=O)Nc1cc(NC(=O)c2cc(Cl)ccc2F)ccn1
| -8.25
| 4.461
| 0.455
|
Nc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC3F)c2)c(Cl)c1
| -9.489
| -0.475
| 0.45
|
CCC(=O)Nc1cc(NC(=O)c2c(F)cc(F)cc2F)ccn1
| -8.588
| 5.094
| 0.432
|
Cc1ccc(C(=O)Nc2ccnc(NC(=O)NC3CC3)c2)c(Cl)c1
| -8.686
| 11.908
| 0.466
|
Cc1cnc(Nc2cc(NC(=O)c3cccc(O)c3Cl)ccn2)nc1
| -8.292
| 9.693
| 0.47
|
Cc1cc(Nc2cc(NC(=O)c3ccc(N)cc3Cl)ccn2)nc(NC2CC2)n1
| -9.756
| -15.688
| 0.511
|
CN(C)c1nccc(Nc2cc(NC(=O)c3ccc(N)cc3Cl)ccn2)n1
| -8.778
| -4.564
| 0.492
|
O=C(Nc1cc(NC(=O)C2CC2)ncc1F)c1cccc(O)c1Cl
| -9.302
| -2.886
| 0.445
|
CC1CC1C(=O)Nc1cc(NC(=O)c2cc(F)ccc2F)c(F)cn1
| -9.095
| 0.561
| 0.447
|
O=C(Nc1cc(Nc2ccccn2)ncc1F)c1cccc(F)c1Cl
| -8.467
| -7.862
| 0.454
|
Cc1cccc(C)c1C(=O)Nc1ccnc(Nc2cc(C3CC3)nc(N)n2)c1
| -8.603
| 8.297
| 0.494
|
COc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)C2CCOC2)ncc1F
| -8.281
| 8.988
| 0.483
|
O=C(Nc1cccnc1)Nc1cc(NC(=O)c2cccc(F)c2Cl)c(F)cn1
| -9.02
| -12.09
| 0.48
|
CNc1nc(Nc2cc(NC(=O)c3cc(OC)ccc3Cl)ccn2)cc(C(C)C)n1
| -8.93
| 3.631
| 0.52
|
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