Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
Cc1ccc(C(=O)Nc2ccnc(NC(=O)NC3CC(O)C3)c2)cc1
| -8.412
| 14.245
| 0.478
|
O=C(Nc1cc(Nc2cccnn2)ncc1F)c1c(F)cccc1Cl
| -9.275
| -8.222
| 0.447
|
O=C(Nc1ccnc(NC(=O)C2CC(O)C2)c1)c1c(F)cccc1F
| -9.213
| -1.305
| 0.454
|
O=C(Cc1ccccc1)Nc1cc(NC(=O)c2c(F)ccc(F)c2Cl)ccn1
| -8.398
| 3.793
| 0.479
|
COc1ccc(C(=O)Nc2ccnc(Nc3ccc(C(N)=O)cn3)c2)c(Cl)c1
| -8.644
| 10.003
| 0.499
|
O=C(Nc1ccnc(Nc2ncccc2F)c1)c1c(F)cccc1F
| -8.004
| 6.572
| 0.448
|
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2cc(F)ccc2Cl)c(F)cn1
| -9.117
| -2.441
| 0.465
|
O=C(Nc1ccnc(NC(=O)C2CC2(F)F)c1)c1cccc(O)c1
| -8.751
| 8.132
| 0.441
|
O=C(Nc1ccnc(NC(=O)C2COC2)c1)c1c(F)cc(F)cc1F
| -8.67
| 2.869
| 0.444
|
O=C(Nc1cc(NC(=O)C2COC2)ncc1F)c1ccccc1F
| -9.053
| 3.989
| 0.44
|
COc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)CF)c1
| -8.252
| 9.449
| 0.454
|
CCS(=O)(=O)Nc1ccc(Nc2cc(NC(=O)c3c(C)cccc3Cl)ccn2)nc1
| -8.874
| 5.074
| 0.524
|
CN(C)c1nc(Cl)cc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)n1
| -8.159
| -2.6
| 0.494
|
O=C(Nc1cc(NC(=O)C2CC2F)ncc1F)c1c(F)cccc1Cl
| -9.808
| -0.918
| 0.448
|
Cc1ccc(Cl)c(C(=O)Nc2cc(NC(=O)Nc3ccccn3)ncc2F)c1
| -9.352
| -1.25
| 0.487
|
Cc1cc(Nc2cc(NC(=O)c3cc(Cl)ccc3F)ccn2)n(C)n1
| -8.105
| 5.001
| 0.469
|
CC(C)C(=O)Nc1cc(NC(=O)c2c(Cl)cc(C=O)cc2Cl)ccn1
| -8.127
| 11.562
| 0.471
|
COc1ccc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3(C)C)c2)c1
| -8.51
| 7.409
| 0.482
|
Nc1cccc(C(=O)Nc2cc(NC(=O)C3CCCO3)ncc2F)c1Cl
| -8.945
| -0.382
| 0.467
|
COc1ccnc(Nc2cc(NC(=O)c3cccc(OC)c3C)ccn2)c1
| -8.335
| 18.006
| 0.493
|
Nc1cc(F)ccc1C(=O)Nc1cc(NC(=O)C2CC2Cl)ncc1F
| -8.861
| 11.835
| 0.454
|
COc1cc(Cl)c(C(=O)Nc2ccnc(Nc3ccnc(CO)n3)c2)c(Cl)c1
| -8.857
| -1.408
| 0.506
|
CC(C)c1cc(Nc2cc(NC(=O)c3cc(Cl)ccc3F)ccn2)nc(N)n1
| -8.473
| -1.375
| 0.491
|
O=C(Nc1ccnc(Nc2ccccn2)c1)c1cc(F)ccc1F
| -8.713
| 7.608
| 0.443
|
COc1cncc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)ccn2)n1
| -8.267
| 8.861
| 0.499
|
CN(C)c1nccc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)ccn2)n1
| -8.574
| 2.813
| 0.516
|
CCOC(=O)Nc1cc(NC(=O)c2c(C)cccc2Cl)c(F)cn1
| -9.125
| -0.444
| 0.454
|
COc1ccc(C(=O)Nc2cc(NC(=O)C3CC3CO)ncc2F)cc1
| -8.749
| 3.146
| 0.478
|
Cc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)CC2CC2)c1
| -8.415
| 7.439
| 0.465
|
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2ccc(C)cc2F)c(F)cn1
| -9.546
| 10.081
| 0.506
|
Cc1ccnc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)c1
| -8.43
| 5.085
| 0.463
|
CC(C)CC(=O)Nc1cc(NC(=O)c2ccc(F)cc2Cl)c(F)cn1
| -9.126
| 3.862
| 0.46
|
O=C(Nc1cc(NC(=O)c2ccccn2)c(F)cn1)NC1CC1
| -8.42
| 2.319
| 0.461
|
Nc1cc(F)ccc1C(=O)Nc1ccnc(NC(=O)NC2CCC2)c1
| -8.304
| 17.393
| 0.462
|
O=C(Nc1cc(NC(=O)C2CCCCC2)ncc1F)c1cccc(F)c1F
| -8.774
| 5.906
| 0.471
|
O=C(Nc1ccnc(NC(=O)C2CCOC2)c1)c1c(F)cc(F)cc1F
| -8.442
| 6.926
| 0.457
|
CCS(=O)(=O)Nc1ccc(Nc2cc(NC(=O)c3c(F)cccc3Cl)ccn2)nc1
| -9.397
| -10.811
| 0.518
|
O=C(Nc1ccccn1)Nc1cc(NC(=O)c2cccnc2)c(F)cn1
| -8.515
| -0.513
| 0.481
|
COc1ccc(Cl)cc1C(=O)Nc1cc(NC(=O)C2CC(O)C2)ncc1F
| -9.247
| -8.75
| 0.479
|
Nc1cccc(Nc2cc(NC(=O)c3cccc(Cl)c3F)c(F)cn2)n1
| -8.875
| 9.146
| 0.459
|
CCNc1nc(Nc2cc(NC(=O)c3ccc(N)cc3Cl)ccn2)cc(C(C)C)n1
| -9.752
| -6.276
| 0.534
|
O=C(Nc1ccnc(Nc2ccncn2)c1)c1c(Cl)cccc1Cl
| -8.286
| -7.44
| 0.452
|
CNc1nc(C)cc(Nc2cc(NC(=O)c3c(Cl)cccc3Br)ccn2)n1
| -8.935
| -5.522
| 0.494
|
COc1cc(C)ccc1C(=O)Nc1ccnc(NC(=O)C2CC(O)C2)c1
| -8.044
| 13.556
| 0.486
|
COc1cccc(C(=O)Nc2cc(NC(=O)C3CC3Cl)ncc2F)c1
| -8.699
| 8.614
| 0.464
|
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2ccc(O)cc2)ccn1
| -8.441
| 16.137
| 0.464
|
COc1cc(Cl)cc(Cl)c1C(=O)Nc1ccnc(Nc2ncc(C)cn2)c1
| -8.026
| 18.737
| 0.491
|
CCn1cc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)ccn2)cn1
| -9.242
| 7.223
| 0.493
|
Cc1cc(Nc2cc(NC(=O)c3cccnc3)ccn2)nc(C(C)C)n1
| -8.005
| 4.997
| 0.507
|
Nc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC(O)C3)c2)c(Cl)c1
| -9.589
| 6.053
| 0.47
|
Cc1c(F)cccc1C(=O)Nc1cc(NC(=O)C2CC2C)ncc1F
| -8.955
| 1.997
| 0.456
|
CCc1cc(Nc2cc(NC(=O)c3c(Cl)cccc3OC)ccn2)nc(NC)n1
| -8.849
| 0.708
| 0.509
|
CCOC(=O)Nc1cc(NC(=O)c2c(N)cccc2Cl)c(F)cn1
| -8.908
| 1.837
| 0.448
|
Cc1cc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)nc(N(C)CCO)n1
| -10.166
| -6.543
| 0.517
|
Nc1cccc(C(=O)Nc2ccnc(Nc3cnccn3)c2)c1F
| -8.219
| 12.551
| 0.446
|
Cc1cc(F)ccc1C(=O)Nc1cc(NC(=O)C2CC2Cl)ncc1F
| -8.95
| -1.701
| 0.461
|
CSCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(NC(C)=O)cc2Cl)ccn1
| -8.232
| 7.816
| 0.505
|
O=C(Nc1cc(Nc2ccncn2)ncc1F)c1ccccc1Cl
| -8.82
| -8.263
| 0.442
|
Cc1cccc(F)c1C(=O)Nc1ccnc(NC(=O)C2CCCC2)c1
| -8.304
| 6.219
| 0.465
|
Nc1cccc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)c(F)cn2)n1
| -9.505
| 13.292
| 0.491
|
Nc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c(Cl)c1
| -9.131
| 3.537
| 0.455
|
COCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(OC)cc2Cl)ccn1
| -8.447
| 4.976
| 0.482
|
Nc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)C2CCOC2)ncc1F
| -8.515
| 13.447
| 0.467
|
CC(=O)Nc1cc(NC(=O)c2ccccc2Cl)c(F)cn1
| -8.866
| 2.8
| 0.434
|
CCC(=O)Nc1cc(NC(=O)c2cccc(F)c2C)ccn1
| -7.999
| 9.527
| 0.44
|
CN(C)c1cccc(Nc2cc(NC(=O)c3ccc(O)cc3Cl)ccn2)n1
| -8.428
| 0.657
| 0.49
|
Cc1cccc(N)c1C(=O)Nc1ccnc(NC(=O)C2CC2CO)c1
| -8.663
| 16.738
| 0.466
|
Cc1cccc(Nc2cc(NC(=O)c3ccc(N)cc3)ccn2)c1
| -8.694
| 15.159
| 0.462
|
O=C(Nc1cc(NC(=O)c2cc(O)ccc2Cl)c(F)cn1)Oc1ccccc1
| -9.649
| -9.424
| 0.476
|
COCC(=O)Nc1cc(NC(=O)c2cccc(N)c2)ccn1
| -8.269
| 11.283
| 0.443
|
O=C(Nc1ccnc(Nc2ccccn2)c1)c1ccc(F)cc1
| -8.046
| 18.199
| 0.441
|
Nc1cccc(Nc2cc(NC(=O)c3ccccc3F)ccn2)n1
| -8.884
| 9.431
| 0.453
|
O=C(Nc1ccnc(NC(=O)C2CC2(F)F)c1)c1ccc(Cl)cc1F
| -8.318
| 11.171
| 0.452
|
O=C(Nc1cccnc1)Nc1cc(NC(=O)c2cc(Cl)ccc2Cl)c(F)cn1
| -9.21
| -14.648
| 0.486
|
COc1cc(Cl)ccc1C(=O)Nc1cc(NC(=O)C2CC2)ncc1F
| -8.813
| -2.189
| 0.464
|
CN(C)C(=O)c1cccc(Nc2cc(NC(=O)c3c(N)cccc3Cl)c(F)cn2)n1
| -8.84
| -4.295
| 0.517
|
Nc1cc(F)ccc1C(=O)Nc1cc(NC(=O)C2CC2(F)F)ncc1F
| -8.844
| 19.472
| 0.45
|
CN(C)C(=O)c1ccc(Nc2cc(NC(=O)c3c(F)ccc(F)c3Cl)ccn2)nc1
| -8.829
| -4.768
| 0.507
|
Cn1ccc(Nc2cc(NC(=O)c3c(Cl)cccc3Br)c(F)cn2)n1
| -9.124
| 5.66
| 0.467
|
COc1cccc(F)c1C(=O)Nc1ccnc(NC(=O)C2CC2CNC(C)=O)c1
| -9.583
| 5.73
| 0.507
|
O=C(Nc1ccnc(Nc2nccs2)c1)c1cc(O)ccc1Cl
| -8.935
| -1.96
| 0.447
|
O=C(Nc1cc(NC(=O)c2cc(F)ccc2F)c(F)cn1)NC1CC1
| -9.216
| -1.586
| 0.448
|
O=C(Nc1cc(NC(=O)C2COC2)ncc1F)c1ccncc1
| -8.3
| 10.216
| 0.44
|
O=C(Nc1cc(NC(=O)C2CC2)ncc1F)c1c(Cl)cc(NC(=O)C2CC2)cc1Cl
| -9.664
| 9.29
| 0.521
|
COc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)C2CC(O)C2)c1
| -8.382
| 6.783
| 0.476
|
O=C(Nc1cc(NC(=O)c2ccc(F)cc2)ccn1)NC1CCC1
| -8.16
| 7.143
| 0.456
|
O=C(CC1CC1)Nc1cc(NC(=O)c2ccc(F)cc2Cl)ccn1
| -8.311
| 6.001
| 0.458
|
O=C(Nc1cc(Nc2ccncc2)ncc1F)c1ccccc1
| -8.326
| 3.596
| 0.444
|
CC(=O)Nc1cc(NC(=O)c2c(F)cccc2F)ccn1
| -8.784
| -4.521
| 0.428
|
Cc1nccc(Nc2cc(NC(=O)c3c(Cl)cccc3Br)ccn2)n1
| -8.267
| -3.849
| 0.47
|
O=C(Nc1cc(NC(=O)C2CCCCC2)ncc1F)c1ccccc1
| -8.172
| 13.659
| 0.465
|
CC(C)NC(=O)Nc1cc(NC(=O)c2cc(N)ccc2Cl)c(F)cn1
| -9.484
| -4.734
| 0.461
|
COc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)CCO)ncc1F
| -10.042
| 8.468
| 0.462
|
COc1ccc(C(=O)Nc2ccnc(Nc3cc(C)nc(C)n3)c2)c(Cl)c1
| -8.5
| -0.182
| 0.494
|
Nc1ccc(C(=O)Nc2ccnc(Nc3cccc(CO)n3)c2)c(Cl)c1
| -9.632
| 1.458
| 0.481
|
COc1ccc(F)cc1C(=O)Nc1cc(NC(=O)C2CC2Cl)ncc1F
| -8.984
| -7.857
| 0.465
|
COCC(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2)c(F)cn1
| -8.336
| 14.805
| 0.449
|
Cc1cc(Cl)c(C(=O)Nc2ccnc(Nc3ccccn3)c2)c(Cl)c1
| -8.179
| 16.675
| 0.467
|
O=C(Nc1ccnc(NC(=O)C(CO)CO)c1)c1c(F)cccc1F
| -8.481
| 3.604
| 0.458
|
O=C(Nc1ccnc(Nc2ccncn2)c1)c1cc(F)ccc1F
| -8.117
| 4.211
| 0.441
|
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