Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
O=C(Nc1ccnc(Nc2cc(C3CC3)nc(N3CC(O)C3)n2)c1)c1ccccc1
| -8.892
| -7.772
| 0.52
|
Cn1ccc(Nc2cc(NC(=O)c3cccc(Cl)c3)c(F)cn2)n1
| -8.452
| 1.926
| 0.454
|
O=C(Nc1ccnc(NC(=O)C2CC2Cl)c1)c1cc(O)ccc1F
| -9.002
| 1.503
| 0.447
|
O=C(CC1CC1)Nc1cc(NC(=O)c2ccccc2F)c(F)cn1
| -8.953
| 3.531
| 0.449
|
N#CCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C=O)cc2Cl)c(F)cn1
| -9.202
| 9.518
| 0.468
|
CC(C)C(=O)Nc1cc(NC(=O)c2cc(F)ccc2Cl)c(F)cn1
| -9.034
| -0.394
| 0.447
|
CC(=O)N(C)c1ccc(Nc2cc(NC(=O)c3ccc(O)cc3Cl)ccn2)nc1
| -8.869
| -4.584
| 0.509
|
COc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)Cc2ccccc2)c1
| -8.407
| 12.634
| 0.49
|
CNC(=O)c1ccc(Nc2cc(NC(=O)c3cc(C)ccc3Cl)ccn2)nc1
| -8.492
| 2.624
| 0.5
|
COc1ccc(Cl)c(C(=O)Nc2cc(NC(=O)C3CCCC3)ncc2F)c1
| -9.045
| -0.024
| 0.48
|
Cc1cnc(Nc2cc(NC(=O)c3cc(Cl)ccc3Cl)c(F)cn2)nc1
| -8.449
| -0.423
| 0.469
|
CN(C)C(=O)c1cccc(Nc2cc(NC(=O)c3ccccc3Cl)c(F)cn2)n1
| -8.879
| -8.84
| 0.507
|
Nc1cc(F)ccc1C(=O)Nc1ccnc(NC(=O)C2CC(=O)C2)c1
| -8.173
| 17.507
| 0.461
|
Cc1ccc(Cl)cc1C(=O)Nc1cc(NC(=O)C2CC2F)ncc1F
| -9.112
| 0.532
| 0.454
|
Cc1cc(Nc2cc(NC(=O)c3cc(Cl)ccc3Cl)ccn2)nc(NCCO)n1
| -8.792
| -7.53
| 0.507
|
O=C(Cc1ccccc1)Nc1cc(NC(=O)c2ccccc2)ccn1
| -8.149
| 14.182
| 0.468
|
Cc1cc(Nc2cc(NC(=O)c3c(F)cccc3Cl)ccn2)nc(NCCO)n1
| -10.585
| -5.128
| 0.505
|
Cc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c1N
| -8
| 16.697
| 0.448
|
Cc1nccc(Nc2cc(NC(=O)c3cc(N)ccc3Cl)ccn2)n1
| -8.554
| -0.339
| 0.468
|
COc1ccc(C(=O)Nc2cc(NC(=O)C3COC3)ncc2F)c(Cl)c1
| -9.015
| 0.897
| 0.475
|
COc1ccnc(Nc2cc(NC(=O)c3c(F)cccc3F)ccn2)c1
| -9.132
| 3.418
| 0.465
|
Nc1ccc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CCCCC3)c2)c1
| -8.076
| 4.703
| 0.48
|
N#CC1CC1C(=O)Nc1cc(NC(=O)c2c(F)cc(F)cc2F)ccn1
| -8.987
| 6.615
| 0.453
|
O=Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)CC3CC3)c2)c(Cl)c1
| -8.152
| 8.452
| 0.482
|
Cc1cnc(Nc2cc(NC(=O)c3c(Cl)cc(C=O)cc3Cl)c(F)cn2)cn1
| -8.277
| 17.159
| 0.496
|
Nc1ccc(C(=O)Nc2ccnc(NC(=O)C3COC3)c2)cc1
| -8.486
| 8.513
| 0.448
|
Cc1c(F)cccc1C(=O)Nc1ccnc(NC(=O)Nc2cccnc2)c1
| -8.533
| -0.851
| 0.482
|
CC(C)NC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C=O)cc2Cl)ccn1
| -8.325
| 4.265
| 0.481
|
Cc1nccc(Nc2cc(NC(=O)c3c(Cl)cc(C(C)O)cc3Cl)ccn2)n1
| -8.372
| 10.968
| 0.506
|
CCc1cc(Nc2cc(NC(=O)c3cccc(Cl)c3F)ccn2)nc(N)n1
| -8.341
| -0.432
| 0.486
|
O=C(Nc1cc(Nc2cncc(CO)n2)ncc1F)c1c(Cl)cccc1Br
| -9.122
| 0.656
| 0.485
|
O=C(NCc1ccccc1)Nc1cc(NC(=O)c2cccc(Cl)c2F)c(F)cn1
| -9.357
| 5.008
| 0.492
|
O=C(Nc1cc(NC(=O)c2ccccc2Cl)ccn1)Oc1ccccc1
| -8.419
| -3.417
| 0.472
|
O=C(Nc1cc(NC(=O)C2CC2CO)ncc1F)c1cccc(O)c1F
| -9.699
| 6.537
| 0.462
|
Cc1cc(Nc2cc(NC(=O)c3ccc(Cl)cc3F)ccn2)nc(CO)n1
| -8.753
| 6.978
| 0.489
|
Cc1ccnc(Nc2cc(NC(=O)c3cccc(Cl)c3C)ccn2)n1
| -8.188
| 16.725
| 0.469
|
CC(=O)Nc1cc(Cl)c(C(=O)Nc2cc(Nc3ccccn3)ncc2F)c(Cl)c1
| -9.143
| 9.082
| 0.511
|
Nc1nc(Nc2cc(NC(=O)c3ccc(F)cc3Cl)ccn2)cc(C2CC2)n1
| -8.897
| -5.801
| 0.485
|
CC(C)c1cc(Nc2cc(NC(=O)c3cccc(F)c3Cl)ccn2)nc(N)n1
| -8.318
| -3.897
| 0.495
|
O=Cc1cc(Cl)c(C(=O)Nc2cc(Nc3ccncn3)ncc2F)c(Cl)c1
| -8.56
| 6.523
| 0.475
|
Cn1ccc(Nc2cc(NC(=O)c3c(Cl)cccc3Br)ccn2)n1
| -8.464
| -1.96
| 0.462
|
O=C(Nc1cc(NC(=O)C2CC2)ncc1F)c1c(F)cccc1Cl
| -9.601
| -3.602
| 0.446
|
COc1ccnc(Nc2cc(NC(=O)c3ccc(Cl)cc3OC)ccn2)c1
| -8.368
| 21.338
| 0.49
|
COc1ccc(Cl)cc1C(=O)Nc1cc(NC(=O)Nc2ccccn2)ncc1F
| -9.13
| -5.158
| 0.493
|
Nc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)C2CCCC2)c1
| -8.449
| 19.081
| 0.466
|
O=C(Nc1cc(NC(=O)C2CCCC2)ncc1F)c1cc(O)ccc1F
| -9.602
| 0.997
| 0.465
|
COc1cc(Cl)ccc1C(=O)Nc1ccnc(Nc2cc(C)nn2C)c1
| -8.162
| 14.407
| 0.49
|
Cc1ccc(C(=O)Nc2cc(NC(=O)C3CC(=O)C3)ncc2F)c(C)c1
| -8.804
| 3.52
| 0.475
|
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2c(Cl)cc(C=O)cc2Cl)c(F)cn1
| -8.737
| 14.836
| 0.493
|
O=C(Nc1ccnc(NC(=O)C2CC(O)C2)c1)c1c(Cl)cc(CF)cc1Cl
| -8.744
| 12.619
| 0.487
|
COc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC3F)c2)c1F
| -8.673
| 3.233
| 0.46
|
Cc1cccc(Nc2cc(NC(=O)c3cccc(N)c3)ccn2)c1
| -8.697
| 9.289
| 0.459
|
Cc1ccc(C(=O)Nc2cc(NC(=O)C3CCCC3)ncc2F)c(N)c1
| -8.642
| 18.149
| 0.475
|
O=C(Nc1cc(NCC2CC2)ncc1F)c1cc(F)ccc1Cl
| -8.527
| -0.026
| 0.433
|
Cc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)C2CC(O)C2)c1
| -8.888
| 16.932
| 0.466
|
Nc1ccc(Cl)c(C(=O)Nc2ccnc(NC(=O)CO)c2)c1
| -8.722
| 3.126
| 0.439
|
Cc1nccc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)n1
| -8.475
| 1.123
| 0.458
|
O=C(Nc1ccnc(Nc2ncco2)c1)c1c(Cl)cc(CO)cc1Cl
| -8.306
| 5.822
| 0.471
|
Cc1ccnc(Nc2cc(NC(=O)c3c(F)cccc3Br)ccn2)c1
| -8.535
| 1.165
| 0.464
|
CN(C)c1cccc(Nc2cc(NC(=O)c3cccc(Cl)c3)c(F)cn2)n1
| -8.203
| 6.832
| 0.491
|
O=C(Nc1cc(Nc2nncs2)ncc1F)c1ccccc1Cl
| -8.803
| -10.722
| 0.445
|
Cc1nc(Nc2cc(NC(=O)c3cc(Cl)ccc3N)ccn2)ccc1C#N
| -8.08
| 19.217
| 0.481
|
CNC(=O)C1CC1C(=O)Nc1cc(NC(=O)c2ccc(C)cc2Cl)c(F)cn1
| -8.973
| 0.318
| 0.501
|
Nc1ccc(C(=O)Nc2ccnc(NCC3CC3)c2)c(F)c1
| -8.84
| 21.211
| 0.432
|
C=Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)Nc3cccnc3)c2)c(Cl)c1
| -8.929
| -0.875
| 0.503
|
COc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)C2CC2(F)F)c1
| -8.361
| 9.424
| 0.46
|
Cc1cc(Cl)c(C(=O)Nc2ccnc(Nc3cncc(CO)n3)c2)c(Cl)c1
| -8.737
| 8.841
| 0.493
|
COCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(N)cc2Cl)c(F)cn1
| -9.714
| 3.678
| 0.462
|
Cc1ccccc1C(=O)Nc1ccnc(NC(=O)COCc2ccccc2)c1
| -8.688
| 1.742
| 0.502
|
CC(C)OC(=O)Nc1cc(NC(=O)c2c(Cl)cc(CF)cc2Cl)c(F)cn1
| -8.506
| 11.813
| 0.483
|
Cc1ccc(C(=O)Nc2ccnc(Nc3ccnc(C)n3)c2)c(Cl)c1
| -8.366
| 14.317
| 0.475
|
Cc1c(Cl)cccc1C(=O)Nc1cc(Nc2ccccn2)ncc1F
| -8.551
| 10.16
| 0.461
|
Cc1nc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)cc(N(C)C)n1
| -8.534
| -0.156
| 0.494
|
CN(C)c1cncc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)c(F)cn2)n1
| -8.679
| -4.892
| 0.487
|
Cc1cc(N)ccc1C(=O)Nc1ccnc(NC(=O)C2CC2)c1
| -8.961
| 7.554
| 0.449
|
COc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3cc(C(C)C)nc(N)n3)c2)c1
| -9.02
| 1.802
| 0.503
|
CC(=O)c1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC(O)C3)c2)c(Cl)c1
| -8.525
| 18.051
| 0.501
|
O=C(Nc1cc(NC(=O)C(CO)CO)ncc1F)c1ccc(Cl)cc1
| -8.183
| 18.075
| 0.466
|
O=C(Nc1ccnc(NC(=O)C2CC2CO)c1)c1cc(O)ccc1Cl
| -9.587
| 7.796
| 0.47
|
O=C(Nc1cc(NC(=O)C2CCCCC2)ncc1F)c1c(F)cccc1F
| -9.151
| 1.117
| 0.473
|
Nc1ccc(C(=O)Nc2ccnc(NC(=O)Cc3ccccc3)c2)cc1
| -8.606
| 16.951
| 0.476
|
CCOC(=O)Nc1cc(NC(=O)c2c(Cl)cc(CO)cc2Cl)ccn1
| -8.823
| 5.848
| 0.476
|
Cc1cc(C)cc(Nc2cc(NC(=O)c3c(C)cccc3N)ccn2)c1
| -8.417
| 14.576
| 0.483
|
O=C(Nc1ccnc(NC(=O)C2COC2)c1)c1c(Cl)cccc1Br
| -8.351
| 1.353
| 0.453
|
NC(=O)c1ccc(Nc2cc(NC(=O)c3cccc(Cl)c3)ccn2)nc1
| -8
| 7.585
| 0.474
|
Cc1ccc(N)cc1C(=O)Nc1ccnc(Nc2cccc(N)n2)c1
| -8.662
| 13.141
| 0.467
|
COc1ccc(C(=O)Nc2cc(NC(=O)C3CC(=O)C3)ncc2F)cc1
| -8.463
| 9.065
| 0.477
|
O=C(Nc1cc(NC(=O)c2cc(Cl)ccc2Cl)ccn1)NC1CC1
| -8.524
| -0.551
| 0.457
|
O=C(Cc1ccccc1)Nc1cc(NC(=O)c2c(F)ccc(F)c2Cl)c(F)cn1
| -9.099
| 6.211
| 0.482
|
COc1cccc(C(=O)Nc2cc(NC(=O)C3CC3C#N)ncc2F)c1F
| -9.04
| 15.75
| 0.475
|
COc1cc(F)ccc1C(=O)Nc1cc(NC(=O)C2CC2(F)F)ncc1F
| -8.953
| -4.713
| 0.464
|
Cc1c(N)cccc1C(=O)Nc1cc(NC(=O)C2(C)CC2)ncc1F
| -8.569
| 17.349
| 0.463
|
COc1cccc(C)c1C(=O)Nc1ccnc(Nc2cc(Cl)nc(C)n2)c1
| -8.138
| 5.075
| 0.487
|
Cc1cccc(C(=O)Nc2cc(NC(=O)C3(C)CC3)ncc2F)c1F
| -8.407
| 13.607
| 0.459
|
O=C(Nc1ccnc(Nc2nncs2)c1)c1cc(F)ccc1Cl
| -8.113
| -4.131
| 0.447
|
Cc1cnc(Nc2cc(NC(=O)c3cc(N)ccc3Cl)c(F)cn2)cn1
| -8.798
| -0.608
| 0.471
|
CC(=O)Nc1ccc(Nc2cc(NC(=O)c3ccccc3)ccn2)nc1C
| -8.257
| 3.437
| 0.495
|
O=C(Nc1cc(NC(=O)C2CCCO2)ncc1F)c1ccc(F)cc1Cl
| -9.302
| 0.023
| 0.466
|
O=C(Nc1ccnc(NCC2CC2)c1)c1c(Cl)cc(CF)cc1Cl
| -8.081
| 26.341
| 0.46
|
Nc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)C2COC2)ncc1F
| -8.626
| 7.938
| 0.458
|
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