Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
Cc1ccc(O)cc1C(=O)Nc1ccnc(NC(=O)C2CC2C#N)c1
| -9.111
| 12.396
| 0.462
|
O=C(Nc1cc(NC(=O)C2CCCO2)ncc1F)c1cc(F)ccc1Cl
| -9.131
| -5.873
| 0.461
|
Cc1ccc(C(=O)Nc2cc(NC(=O)C3CC3)ncc2F)c(N)c1
| -8.805
| 18.725
| 0.454
|
O=C(Nc1ccnc(Nc2cc(CN3CCOCC3)ccn2)c1)c1ccccc1Cl
| -8.909
| -3.709
| 0.519
|
CN(C)C(=O)c1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC3)ncc2F)c(Cl)c1
| -8.63
| -0.575
| 0.513
|
CSCC(=O)Nc1cc(NC(=O)c2ccccc2Cl)c(F)cn1
| -8.799
| 2.983
| 0.451
|
Nc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)Cc2ccccc2)ncc1F
| -8.718
| 12.764
| 0.483
|
CC1CC1C(=O)Nc1cc(NC(=O)c2ccc(F)cc2F)c(F)cn1
| -9.051
| 5.724
| 0.448
|
O=C(Nc1cc(NC(=O)c2cccc(Cl)c2)ccn1)NC1CC1
| -8.11
| 3.524
| 0.452
|
O=C(Nc1cc(NC(=O)C2CC2(F)F)ncc1F)c1ccc(O)cc1
| -9.245
| 5.536
| 0.445
|
CCC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Br)c(F)cn1
| -8.729
| 5.156
| 0.442
|
Nc1ccc(Cl)cc1C(=O)Nc1ccnc(NC(=O)C2CC2(F)F)c1
| -8.169
| 15.804
| 0.452
|
Nc1ccc(C(=O)Nc2cc(NC(=O)C3CC3(F)F)ncc2F)c(F)c1
| -9.666
| -4.73
| 0.449
|
CN(C)c1cccc(Nc2cc(NC(=O)c3c(Cl)cc(N)cc3Cl)c(F)cn2)n1
| -8.991
| -6.697
| 0.502
|
O=C(Nc1ccnc(Nc2ccccn2)c1)c1ccc(O)cc1Cl
| -8.395
| 6.889
| 0.456
|
O=C(Nc1ccnc(Nc2cccnn2)c1)c1cc(F)ccc1Cl
| -8.518
| -6.449
| 0.445
|
CC(C)C(=O)Nc1cc(NC(=O)c2c(F)ccc(F)c2Cl)c(F)cn1
| -8.526
| 6.635
| 0.452
|
O=C(Nc1cc(NC(=O)c2cc(Cl)ccc2Cl)ccn1)NC1CC(O)C1
| -9
| -0.702
| 0.48
|
O=C(Cc1ccccc1)Nc1cc(NC(=O)c2ccc(F)cc2)ccn1
| -8.146
| 18.169
| 0.471
|
O=C(Nc1cc(NC(=O)C2COC2)ncc1F)c1cccc(Cl)c1F
| -8.89
| 6.319
| 0.453
|
Cc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC(O)C3)c2)c1N
| -8.041
| 19.352
| 0.469
|
Cc1cccc(C)c1C(=O)Nc1ccnc(Nc2cc(C(C)C)nc(N)n2)c1
| -8.643
| 8.833
| 0.5
|
COc1ccc(Cl)cc1C(=O)Nc1ccnc(Nc2cc(C)nc(CO)n2)c1
| -8.888
| 6.345
| 0.503
|
Nc1ccccc1C(=O)Nc1ccnc(Nc2cc(C3CC3)[nH]n2)c1
| -8.119
| 5.358
| 0.468
|
Nc1ccc(F)c(C(=O)Nc2cc(NC(=O)C3CCC3)ncc2F)c1
| -9.148
| 4.168
| 0.451
|
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2c(F)ccc(F)c2Cl)c(F)cn1
| -8.75
| 5.332
| 0.466
|
Cc1ccc(O)cc1C(=O)Nc1ccnc(NC(=O)NC2CCC2)c1
| -9.067
| 5.155
| 0.466
|
CC(C)NC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Br)ccn1
| -8.484
| -1.989
| 0.464
|
COc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3ccnc(C)n3)c2)c1
| -8.503
| 6.563
| 0.478
|
Cc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)COCc2ccccc2)c1
| -8.736
| 9.554
| 0.509
|
O=C(Nc1cc(Nc2ccncc2)ncc1F)c1c(F)ccc(F)c1Cl
| -8.701
| -4.721
| 0.455
|
Nc1ccc(Cl)cc1C(=O)Nc1cc(NC(=O)C2CC2)ncc1F
| -8.771
| 17.073
| 0.449
|
CC(C)OC(=O)Nc1cc(NC(=O)c2c(Cl)cc(CO)cc2Cl)ccn1
| -8.919
| 4.459
| 0.483
|
Cc1cc(Cl)ccc1C(=O)Nc1ccnc(NC(=O)C2CC(O)C2)c1
| -8.504
| 15.438
| 0.47
|
Cc1nc(Cl)cc(Nc2cc(NC(=O)c3cc(O)ccc3Cl)ccn2)n1
| -8.967
| -3.345
| 0.477
|
COc1c(Cl)cccc1C(=O)Nc1ccnc(NC(=O)C2CC2C)c1
| -8.089
| 0.348
| 0.47
|
CNc1nc(Nc2cc(NC(=O)c3c(Cl)cccc3OC)ccn2)cc(C(C)C)n1
| -8.832
| -1.173
| 0.519
|
CN(C)c1ccc(Nc2cc(NC(=O)c3cc(N)ccc3Cl)ccn2)nc1
| -8.284
| 3.611
| 0.492
|
Cc1nc(Cl)cc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)ccn2)n1
| -8.743
| 0.52
| 0.499
|
Cc1ccc(O)cc1C(=O)Nc1ccnc(NC(=O)Nc2ccccn2)c1
| -9.237
| 4.132
| 0.481
|
COc1ccc(Cl)cc1C(=O)Nc1cc(NC(=O)C2CC2CO)ncc1F
| -9.448
| -7.401
| 0.48
|
COc1ccc(C(=O)Nc2ccnc(NC(=O)Cc3ccccc3)c2)c(F)c1
| -8.297
| 7.58
| 0.495
|
COc1ccccc1C(=O)Nc1ccnc(NC(=O)C2CC2(F)F)c1
| -8.426
| 14.837
| 0.457
|
Cc1nccc(Nc2cc(NC(=O)c3cc(Cl)ccc3Cl)c(F)cn2)n1
| -8.734
| -6.436
| 0.465
|
CC1CC1C(=O)Nc1cc(NC(=O)c2c(Cl)cc(N)cc2Cl)ccn1
| -9.057
| 0.1
| 0.471
|
Cc1cc(Nc2cc(NC(=O)c3c(C)cccc3F)ccn2)nc(C2CC2)n1
| -8.463
| -0.744
| 0.493
|
Cc1cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)on1
| -8.806
| -15.954
| 0.46
|
Cc1c(O)cccc1C(=O)Nc1ccnc(NC(=O)C2CC2)c1
| -8.958
| 2.04
| 0.45
|
CC(=O)Nc1cc(Cl)c(C(=O)Nc2ccnc(NC(C)=O)c2)c(Cl)c1
| -8.998
| 3.581
| 0.494
|
Cc1ccc(Cl)cc1C(=O)Nc1ccnc(Nc2ccnc(CO)n2)c1
| -8.632
| 0.308
| 0.48
|
CNC(=O)Nc1cc(NC(=O)c2cc(N)ccc2Cl)c(F)cn1
| -8.642
| 1.59
| 0.443
|
Cc1cc(Nc2cc(NC(=O)c3cc(O)ccc3Cl)ccn2)n(C)n1
| -9.04
| 1.276
| 0.47
|
COc1ccc(Cl)cc1C(=O)Nc1ccnc(Nc2ccc(C(N)=O)cn2)c1
| -8.455
| 13.878
| 0.496
|
COc1ccc(Cl)cc1C(=O)Nc1ccnc(NC(=O)CO)c1
| -8.295
| 12.548
| 0.452
|
Cc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC(=O)C3)c2)c1F
| -8.418
| 4.795
| 0.46
|
COc1cc(Cl)ccc1C(=O)Nc1ccnc(NC(=O)C2COC2)c1
| -8.024
| 15.969
| 0.47
|
COc1ccccc1C(=O)Nc1ccnc(NC(=O)C2CC(O)C2)c1
| -9.009
| 12.381
| 0.47
|
COc1ccc(F)c(C(=O)Nc2ccnc(NC(=O)C3CC3CNC(C)=O)c2)c1
| -8.602
| 9.748
| 0.513
|
COc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3ccc(C(N)=O)cn3)c2)c1
| -8.432
| 6.609
| 0.493
|
Cc1c(Cl)cccc1C(=O)Nc1ccnc(NC(=O)NCc2ccccc2)c1
| -8.742
| 6.87
| 0.5
|
CC(C)NC(=O)Nc1cc(NC(=O)c2cc(F)ccc2Cl)c(F)cn1
| -9.256
| -6.967
| 0.46
|
NC(=O)c1cccc(Nc2cc(NC(=O)c3c(F)ccc(F)c3Cl)ccn2)n1
| -9.552
| -6.464
| 0.478
|
Cc1cc(Nc2cc(NC(=O)c3cccc(F)c3Cl)ccn2)n(C)n1
| -8.183
| 0.696
| 0.47
|
O=C(Cc1ccccc1)Nc1cc(NC(=O)c2cc(F)ccc2Cl)ccn1
| -8.636
| 5.911
| 0.475
|
Cc1cc(Cl)ccc1C(=O)Nc1ccnc(NC(=O)CO)c1
| -8.063
| 12.089
| 0.451
|
N#Cc1ccc(Nc2cc(NC(=O)c3ccc(O)cc3Cl)ccn2)nc1
| -8.373
| 0.179
| 0.476
|
Cc1ccc(F)c(C(=O)Nc2ccnc(NC(=O)C3CC3F)c2)c1
| -8.736
| 2.261
| 0.447
|
O=C(CCO)Nc1cc(NC(=O)c2cccc(Cl)c2F)ccn1
| -9.252
| 2.34
| 0.448
|
COc1ccc(Nc2cc(NC(=O)c3ccccc3Cl)c(F)cn2)nc1
| -8.887
| 0.271
| 0.475
|
Nc1ccc(Cl)cc1C(=O)Nc1ccnc(Nc2cn[nH]c2)c1
| -8.198
| 8.737
| 0.451
|
Cc1ccccc1C(=O)Nc1ccnc(NC(=O)C2CC2F)c1
| -8.65
| 3.553
| 0.443
|
O=C(Nc1cc(NC(=O)C2CC2F)ncc1F)c1ccc(F)cc1F
| -9.265
| -0.679
| 0.452
|
O=C(Nc1cc(Nc2cncc(CO)n2)ncc1F)c1ccc(Cl)cc1Cl
| -9.2
| 0.48
| 0.486
|
O=C(Nc1cc(NC(=O)C2CC(O)C2)ncc1F)c1cc(F)ccc1F
| -9.491
| 1.287
| 0.456
|
COc1cccc(Cl)c1C(=O)Nc1ccnc(Nc2cc(C)nc(N)n2)c1
| -8.582
| -0.211
| 0.485
|
COc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)C2CC(O)C2)c1
| -8.645
| 11.744
| 0.477
|
O=C(Nc1cc(NC(=O)C2CCOC2)ncc1F)c1cccc(F)c1Cl
| -8.544
| -2.865
| 0.463
|
O=C1CC(C(=O)Nc2cc(NC(=O)c3ccc(Cl)cc3Cl)c(F)cn2)C1
| -8.955
| -3.575
| 0.467
|
CC1CC1C(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)c(F)cn1
| -9.339
| -3.191
| 0.461
|
Cc1ccc(C(=O)Nc2ccnc(NC(=O)C(C)C)c2)c(C)c1
| -8.192
| 21.937
| 0.461
|
O=C(Nc1ccnc(NC(=O)C(CO)CO)c1)c1cccc(Cl)c1F
| -8.441
| 7.774
| 0.465
|
CC(C)NC(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2F)ccn1
| -8.281
| 7.46
| 0.459
|
COCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(OC)cc2Cl)c(F)cn1
| -9.182
| 6.675
| 0.482
|
COc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC3(C)C)c2)c(C)c1
| -8.212
| 19.972
| 0.49
|
Nc1nc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)c(F)cn2)cc(C2CC2)n1
| -9.397
| -10.763
| 0.495
|
Nc1ccc(Cl)cc1C(=O)Nc1cc(NC(=O)C2CCCC2)ncc1F
| -8.489
| 23.015
| 0.471
|
Nc1cc(Cl)ccc1C(=O)Nc1cc(NC(=O)C2CC2Cl)ncc1F
| -8.594
| 12.121
| 0.465
|
O=C(Nc1ccnc(NC(=O)C2CC2F)c1)c1cc(Cl)ccc1F
| -8.616
| -2.308
| 0.443
|
CC(O)c1cc(Cl)c(C(=O)Nc2cc(Nc3ncccn3)ncc2F)c(Cl)c1
| -8.626
| 21.96
| 0.499
|
CC1(C(=O)Nc2cc(NC(=O)c3cc(N)ccc3F)c(F)cn2)CC1
| -8.137
| 5.926
| 0.454
|
Cc1nccc(Nc2cc(NC(=O)c3ccc(Cl)cc3F)ccn2)n1
| -8.104
| 8.894
| 0.467
|
Cc1cc(Cl)c(C(=O)Nc2ccnc(Nc3cccc(N)n3)c2)c(Cl)c1
| -8.7
| 9.778
| 0.474
|
Cc1cc(Nc2cc(NC(=O)c3c(N)cccc3Cl)c(F)cn2)ncn1
| -8.903
| -4.384
| 0.468
|
CC(=O)Nc1cc(Cl)c(C(=O)Nc2cc(NC(=O)CC(C)C)ncc2F)c(Cl)c1
| -8.618
| 12.039
| 0.519
|
O=C(Nc1cc(Nc2ccncc2)ncc1F)c1cccc(F)c1Cl
| -8.39
| -12.677
| 0.454
|
Nc1ccc(Cl)c(C(=O)Nc2cc(Nc3ncccc3F)ncc2F)c1
| -8.697
| 3.011
| 0.455
|
O=C(Cc1ccccc1)Nc1cc(NC(=O)c2ccc(F)cc2Cl)ccn1
| -8.623
| 9.276
| 0.476
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.