Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
Cc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)NC2CC2)c1
| -8.433
| 2.585
| 0.453
|
O=C(Nc1cc(NC(=O)C2COC2)ncc1F)c1cc(Cl)ccc1F
| -8.845
| 3.312
| 0.453
|
O=C(Nc1cc(NC(=O)C2CCOC2)ncc1F)c1ccc(O)cc1
| -8.8
| 8.603
| 0.46
|
Cc1ccc(N)cc1C(=O)Nc1ccnc(NC(=O)Cc2ccccc2)c1
| -8.495
| 14.381
| 0.481
|
Nc1cccc(C(=O)Nc2cc(NC(=O)C3CC3(F)F)ncc2F)c1Cl
| -9.242
| 4.87
| 0.454
|
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2cccc(F)c2Cl)ccn1
| -9.014
| 8.15
| 0.501
|
Nc1cccc(C(=O)Nc2ccnc(Nc3cn[nH]c3)c2)c1Cl
| -8.833
| 7.034
| 0.448
|
O=C(Nc1ccnc(NC(=O)C2CC(O)C2)c1)c1ccccc1Cl
| -9.053
| 3.701
| 0.461
|
Nc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)C2CC2F)ncc1F
| -8.972
| 9.39
| 0.455
|
Nc1ccc(Cl)cc1C(=O)Nc1cc(Nc2ccccn2)ncc1F
| -8.467
| 15.563
| 0.456
|
Nc1cccc(Nc2cc(NC(=O)c3c(N)cccc3Cl)ccn2)n1
| -8.642
| 14.021
| 0.465
|
COc1c(Cl)cccc1C(=O)Nc1ccnc(Nc2ccnc(CO)n2)c1
| -8.885
| -2.662
| 0.49
|
Nc1ccc(F)cc1C(=O)Nc1cc(NC(=O)C2CC2)ncc1F
| -8.819
| 12.691
| 0.443
|
COc1ccccc1C(=O)Nc1ccnc(NC(=O)C(C)C)c1
| -8.287
| 14.17
| 0.457
|
CSCC(=O)Nc1cc(NC(=O)c2c(N)cccc2Cl)c(F)cn1
| -9.142
| 1.731
| 0.454
|
CCNC(=O)Nc1cc(NC(=O)c2cc(N)ccc2Cl)c(F)cn1
| -9.435
| -12.995
| 0.451
|
CNc1nc(C)cc(Nc2cc(NC(=O)c3c(Cl)cccc3OC)ccn2)n1
| -8.427
| -2.074
| 0.498
|
COc1ccc(C)c(C(=O)Nc2cc(NC(=O)C3CC3Cl)ncc2F)c1
| -8.985
| -5.756
| 0.476
|
CN(C)c1cnc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)c(F)cn2)cn1
| -9.157
| 14.735
| 0.517
|
Cc1ccc(C(=O)Nc2ccnc(NC(=O)NC3CC3)c2)c(F)c1
| -8.283
| 12.213
| 0.46
|
COc1cccc(C(=O)Nc2ccnc(Nc3cccc(C)n3)c2)c1
| -8.186
| 13.263
| 0.477
|
Cc1cnc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)c(F)cn2)nc1
| -9.221
| 17.357
| 0.496
|
O=C(Nc1ccnc(Nc2cnccn2)c1)c1c(Cl)cccc1Br
| -8.143
| 6.145
| 0.453
|
COc1cc(Cl)ccc1C(=O)Nc1ccnc(NC(=O)CC(C)C)c1
| -8.253
| 20.166
| 0.483
|
O=C(CSC(F)F)Nc1cc(NC(=O)c2c(F)cccc2F)ccn1
| -8.761
| -0.961
| 0.454
|
O=C(Nc1ccnc(NC(=O)C(CO)CO)c1)c1c(F)cccc1Cl
| -8.629
| -0.486
| 0.464
|
COc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)C2CC2C)c1
| -8.524
| 8.777
| 0.463
|
Cc1c(O)cccc1C(=O)Nc1ccnc(NC(=O)C2CC2F)c1
| -9.1
| 0.63
| 0.453
|
COc1c(Cl)cccc1C(=O)Nc1cc(Nc2cc(CO)ccn2)ncc1F
| -8.873
| 1.214
| 0.49
|
O=C(Nc1ccccn1)Nc1cc(NC(=O)c2ccncc2)c(F)cn1
| -8.443
| 6.352
| 0.469
|
O=C(Nc1ccnc(Nc2nccs2)c1)c1c(F)cccc1F
| -8.35
| -1.295
| 0.439
|
O=C(Nc1cc(Nc2ccncn2)ncc1F)c1cccc(Cl)c1
| -8.286
| 2.764
| 0.447
|
CNc1nc(Nc2cc(NC(=O)c3cc(N)ccc3Cl)ccn2)cc(C(C)C)n1
| -8.853
| 0.776
| 0.509
|
COc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC3C)c2)c1F
| -8.307
| 5.501
| 0.47
|
COc1cc(F)ccc1C(=O)Nc1cc(NC(=O)C2CCCCC2)ncc1F
| -8.45
| -0.631
| 0.492
|
Cc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)C2CC2CO)ncc1F
| -8.986
| 10.696
| 0.476
|
O=C(Nc1cc(Nc2ccc(N3CCOCC3)cn2)ncc1F)c1ccccc1Cl
| -8.905
| -11.052
| 0.509
|
Cc1cnc(Nc2cc(NC(=O)c3c(N)cccc3Cl)ccn2)o1
| -8
| 12.007
| 0.454
|
Cc1cccc(Nc2cc(NC(=O)c3c(N)cccc3Cl)c(F)cn2)n1
| -9.015
| 4.735
| 0.47
|
COc1cccc(Cl)c1C(=O)Nc1cc(N)ncc1F
| -8.727
| 10.024
| 0.452
|
Cc1cc(N)ccc1C(=O)Nc1ccnc(Nc2cccc(N)n2)c1
| -8.99
| 11.614
| 0.47
|
O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1C(F)(F)F
| -8.475
| 7.772
| 0.461
|
O=C(Nc1cc(NC(=O)c2cccc(O)c2Cl)ccn1)NC1CCC1
| -8.821
| -1.469
| 0.469
|
CSCC(=O)Nc1cc(NC(=O)c2ccc(N)cc2)ccn1
| -8.374
| 11.243
| 0.446
|
Nc1cc(F)ccc1C(=O)Nc1ccnc(Nc2ncccc2F)c1
| -8.23
| 24.808
| 0.457
|
COc1ccc(C(=O)Nc2cc(NC(=O)C3CCOC3)ncc2F)c(F)c1
| -8.732
| 9.011
| 0.479
|
Cc1ccc(C(=O)Nc2ccnc(NC(=O)NC3CCC3)c2)c(N)c1
| -8.093
| 20.419
| 0.475
|
Cc1cc(Nc2cc(NC(=O)c3cccc(N)c3C)ccn2)nc(Cl)n1
| -8.2
| 0.825
| 0.482
|
Cc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)NCc2ccccc2)c1
| -9.092
| 9.399
| 0.499
|
Cc1cccc(C(=O)Nc2cc(NC(=O)C3CCCC3)ncc2F)c1F
| -8.602
| 13.63
| 0.468
|
O=C(Nc1cccnc1)Nc1cc(NC(=O)c2c(F)cc(F)cc2F)ccn1
| -8.963
| -9.764
| 0.479
|
CN(C)c1cncc(Nc2cc(NC(=O)c3c(F)cccc3F)ccn2)n1
| -8.19
| 0.211
| 0.48
|
Nc1ccc(Cl)c(C(=O)Nc2cc(NC(=O)C(F)F)ncc2F)c1
| -9.532
| -6.488
| 0.444
|
Cc1c(O)cccc1C(=O)Nc1cc(NC(=O)C2CCCCC2)ncc1F
| -8.95
| 9.852
| 0.487
|
COc1ccc(Cl)cc1C(=O)Nc1ccnc(NC(=O)NC2CC2)c1
| -8.457
| 13.053
| 0.47
|
COc1cc(Cl)cc(Cl)c1C(=O)Nc1ccnc(NC(=O)CCO)c1
| -9.31
| 13.54
| 0.475
|
COc1cc(F)ccc1C(=O)Nc1ccnc(NC(=O)C2CC2CNC(C)=O)c1
| -9.33
| 13.748
| 0.509
|
Nc1ccc(C(=O)Nc2ccnc(NC(=O)NCc3ccccc3)c2)cc1
| -9.021
| 8.8
| 0.485
|
Nc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)C2CC2CO)ncc1F
| -8.845
| 11.534
| 0.472
|
Cc1ccc(C(=O)Nc2ccnc(NC(=O)CC3CC3)c2)c(Cl)c1
| -8.359
| 14.298
| 0.468
|
Cc1cnc(Nc2cc(NC(=O)c3cccc(Cl)c3C)ccn2)nc1
| -8.252
| 13.431
| 0.467
|
Nc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC(=O)C3)c2)c1
| -8.312
| 10.834
| 0.452
|
CN(C)c1cccc(Nc2cc(NC(=O)c3cccc(F)c3F)ccn2)n1
| -8.143
| -0.448
| 0.481
|
Cc1c(N)cccc1C(=O)Nc1ccnc(NC(=O)C2CC2CO)c1
| -8.728
| 9.936
| 0.468
|
O=C(Nc1ccnc(NC(=O)C2CC2(F)F)c1)c1cccc(F)c1F
| -8.418
| 5.177
| 0.443
|
Cc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)C2CC2CO)ncc1F
| -9.519
| 6.8
| 0.476
|
COc1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC3(C)C)ncc2F)c(Cl)c1
| -9.036
| 8.198
| 0.499
|
O=C(Cc1ccccc1)Nc1cc(NC(=O)c2cccc(F)c2)ccn1
| -8.057
| 11.208
| 0.466
|
Cc1cnc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)c(F)cn2)nc1
| -8.728
| 7.481
| 0.467
|
CC(=O)N(C)c1ccc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)nc1
| -8.592
| -0.038
| 0.502
|
O=C1CC(C(=O)Nc2cc(NC(=O)c3c(Cl)cccc3Br)c(F)cn2)C1
| -8.872
| 3.358
| 0.464
|
Cc1ccc(C(=O)Nc2ccnc(NC(=O)C3CCCCC3)c2)c(C)c1
| -8.229
| 22.237
| 0.49
|
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2cc(F)ccc2N)ccn1
| -8.185
| 18.806
| 0.462
|
Cc1cc(Cl)ccc1C(=O)Nc1ccnc(Nc2cccnn2)c1
| -8.06
| 7.159
| 0.462
|
Nc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3cnccn3)c2)c1
| -8.254
| 12.208
| 0.451
|
CC(O)c1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C(F)F)c2)c(Cl)c1
| -8.537
| 9.759
| 0.48
|
Nc1cccc(Nc2cc(NC(=O)c3cc(Cl)ccc3N)c(F)cn2)n1
| -8.813
| 16.242
| 0.468
|
O=Cc1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC3CO)ncc2F)c(Cl)c1
| -9.159
| 14.853
| 0.488
|
COc1ccnc(Nc2cc(NC(=O)c3ccc(OC)cc3C)ccn2)c1
| -8.466
| 17.061
| 0.49
|
COc1ccc(C(=O)Nc2ccnc(Nc3cccc(C)n3)c2)c(Cl)c1
| -8.176
| 12.979
| 0.486
|
O=C(Nc1ccnc(NC(=O)C2CCCC2)c1)c1c(F)cccc1F
| -8.701
| 1.848
| 0.459
|
CCNC(=O)Nc1cc(NC(=O)c2c(Cl)cc(CF)cc2Cl)c(F)cn1
| -9.017
| 5.889
| 0.477
|
Cc1cc(Nc2cc(NC(=O)c3cc(N)ccc3Cl)ccn2)nc(NCC2CC2)n1
| -8.821
| -7.677
| 0.517
|
COc1c(F)cccc1C(=O)Nc1ccnc(NC(=O)NC(C)C)c1
| -8.218
| 10.696
| 0.467
|
CC(=O)N(C)c1ccc(Nc2cc(NC(=O)c3ccccc3F)ccn2)nc1
| -8.842
| 1.527
| 0.496
|
O=C(Nc1cc(Nc2ncccc2F)ncc1F)c1c(Cl)cc(CO)cc1Cl
| -8.785
| 18.077
| 0.486
|
Cc1cc(N)ccc1C(=O)Nc1ccnc(NC(=O)C2CC(O)C2)c1
| -9.549
| 11.212
| 0.471
|
COCC(=O)Nc1cc(NC(=O)c2cccc(Cl)c2F)ccn1
| -8.288
| 2.117
| 0.448
|
CC(=O)c1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC3C#N)ncc2F)c(Cl)c1
| -8.872
| 14.273
| 0.502
|
O=C(Nc1cc(NC(=O)c2ccc(Cl)cc2F)ccn1)NC1CC(O)C1
| -8.789
| 3.037
| 0.478
|
CNC(=O)Nc1cc(NC(=O)c2c(Cl)cc(N)cc2Cl)c(F)cn1
| -9.727
| -1.299
| 0.456
|
N#CC1CC1C(=O)Nc1cc(NC(=O)c2cccc(F)c2)c(F)cn1
| -8.93
| 13.312
| 0.45
|
Nc1cc(F)ccc1C(=O)Nc1ccnc(NC(=O)C2COC2)c1
| -8.067
| 19.39
| 0.45
|
O=C(Nc1cc(Nc2cnccn2)ncc1F)c1cccc(Cl)c1
| -8.068
| 11.166
| 0.451
|
CC(=O)c1cc(Cl)c(C(=O)Nc2cc(NC(=O)CF)ncc2F)c(Cl)c1
| -8.325
| 14.353
| 0.479
|
O=C(Nc1cc(NC(=O)C2CCCC2)ncc1F)c1cccc(Cl)c1F
| -8.5
| 10.751
| 0.469
|
O=C(Nc1cc(NC(=O)C2CC(O)C2)ncc1F)c1cc(Cl)ccc1F
| -9.336
| 2.107
| 0.465
|
Cc1cc(C)nc(Nc2cc(NC(=O)c3cccc(F)c3C)ccn2)n1
| -8.002
| 13.345
| 0.472
|
COc1ccc(F)c(C(=O)Nc2cc(NC(=O)C3CC3CNC(C)=O)ncc2F)c1
| -9.185
| 2.182
| 0.509
|
O=C(Nc1ccnc(NC(=O)C2CC2Cl)c1)c1ccc(O)cc1
| -8.514
| 7.271
| 0.448
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.