Smiles stringlengths 32 57 | DockingScore float64 -10.76 -8 | dG float64 -21.81 33.5 | dGError float64 0.42 0.54 |
|---|---|---|---|
CC(C)C(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1 | -8.486 | 2.967 | 0.449 |
NC(=O)c1ccc(Nc2cc(NC(=O)c3ccc(Cl)cc3F)ccn2)nc1 | -8.389 | 10.244 | 0.48 |
NC(=O)c1ccc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)c(F)cn2)nc1 | -9.05 | -3.616 | 0.487 |
COc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3CO)c2)c(Cl)c1 | -8.962 | 1.143 | 0.491 |
O=C(Nc1cc(NC(=O)c2ccccc2)c(F)cn1)NC1CCC1 | -8.725 | 6.015 | 0.456 |
O=C(Nc1cc(NC(=O)c2ccccc2F)c(F)cn1)NC1CCC1 | -9.159 | -1.527 | 0.456 |
Cc1ccc(N)cc1C(=O)Nc1ccnc(NC(=O)Oc2ccccc2)c1 | -8.316 | 4.432 | 0.479 |
CC1CC1C(=O)Nc1cc(NC(=O)c2ccc(O)cc2)c(F)cn1 | -9.144 | 7.43 | 0.451 |
COc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3C)c2)c(Cl)c1 | -8.563 | 2.522 | 0.487 |
COc1ccccc1C(=O)Nc1cc(NC(=O)C2CC2)ncc1F | -8.428 | 10.674 | 0.452 |
Nc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC3(F)F)c2)cc1 | -8.644 | 16.666 | 0.445 |
CC(O)c1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC(O)C3)ncc2F)c(Cl)c1 | -9.548 | 7.427 | 0.507 |
Nc1cc(Cl)c(C(=O)Nc2cc(NC(=O)NC3CCC3)ncc2F)c(Cl)c1 | -9.752 | -3.664 | 0.486 |
O=C(Nc1cc(NC(=O)C2CC2Cl)ncc1F)c1cccnc1 | -8.43 | -3.992 | 0.453 |
O=C(Nc1ccnc(Nc2ccnc(CO)n2)c1)c1cccc(Cl)c1 | -8.366 | 3.996 | 0.471 |
COc1cc(Cl)c(C(=O)Nc2cc(N)ncc2F)c(Cl)c1 | -8.496 | 6.912 | 0.465 |
O=C(Nc1cc(NC(=O)C2CC(O)C2)ncc1F)c1ccc(O)cc1 | -9.546 | 9.889 | 0.46 |
CCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(NC(=O)C3CC3)cc2Cl)c(F)cn1 | -9.223 | 9.379 | 0.521 |
O=C(Nc1cc(NC(=O)C2CCC2)ncc1F)c1ccc(Cl)cc1Cl | -8.97 | -2.414 | 0.461 |
O=C(Nc1cc(NC(=O)c2cc(O)ccc2Cl)ccn1)Oc1ccccc1 | -8.892 | -4.925 | 0.473 |
CNC(=O)C1CC1C(=O)Nc1cc(NC(=O)c2ccccc2Cl)c(F)cn1 | -9.064 | -9.435 | 0.492 |
Cc1cc(Cl)ccc1C(=O)Nc1cc(Nc2ccncc2)ncc1F | -8.55 | 1.343 | 0.467 |
COc1cccc(F)c1C(=O)Nc1ccnc(NC(=O)C2CC(O)C2)c1 | -9.293 | 3.634 | 0.476 |
CC(C)C(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Br)c(F)cn1 | -8.569 | 15.386 | 0.455 |
Cc1cc(Nc2cc(NC(=O)c3cccc(O)c3Cl)ccn2)nc(N2CCC2)n1 | -8.949 | -13.964 | 0.508 |
CCC(=O)Nc1cc(NC(=O)c2cccc(N)c2F)ccn1 | -8.441 | 9.055 | 0.433 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2cccc(Cl)c2C)c(F)cn1 | -9.077 | 13.251 | 0.514 |
CCc1cc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)nc(N2CC(O)C2)n1 | -9.251 | -10.771 | 0.515 |
COc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3nc(C)co3)c2)c1 | -8.445 | 6.554 | 0.472 |
N#CC1CC1C(=O)Nc1cc(NC(=O)c2ccccc2C(F)(F)F)ccn1 | -8.819 | -1.731 | 0.464 |
O=Cc1cc(Cl)c(C(=O)Nc2cc(NC(=O)NC3CCC3)ncc2F)c(Cl)c1 | -8.922 | 1.501 | 0.492 |
Nc1cccc(F)c1C(=O)Nc1ccnc(NC(=O)Cc2ccccc2)c1 | -8.535 | 20.305 | 0.478 |
Cc1c(Cl)cccc1C(=O)Nc1ccnc(NC(=O)C2CC2(F)F)c1 | -8.248 | 14.736 | 0.461 |
COc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3ncc(C)cn3)c2)c1 | -8.379 | 9.945 | 0.481 |
CC(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2Cl)c(F)cn1 | -8.647 | 12.121 | 0.445 |
CCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C(C)=O)cc2Cl)ccn1 | -8.182 | 12.282 | 0.48 |
Cc1cc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)on1 | -8.61 | -13.554 | 0.455 |
Nc1cccc(Cl)c1C(=O)Nc1cc(NCC2CC2)ncc1F | -8.46 | 11.36 | 0.438 |
Nc1cc(F)ccc1C(=O)Nc1cc(NC(=O)C2CCOC2)ncc1F | -8.558 | 15.642 | 0.464 |
COCC(=O)Nc1cc(NC(=O)c2ccccc2Cl)c(F)cn1 | -8.76 | 5.057 | 0.447 |
NC(=O)c1cccc(Nc2cc(NC(=O)c3ccc(Cl)cc3)ccn2)n1 | -8.168 | 7.187 | 0.48 |
O=C(CF)Nc1cc(NC(=O)c2cccc(Cl)c2F)c(F)cn1 | -8.801 | 6.096 | 0.44 |
Cc1ccnc(Nc2cc(NC(=O)c3cccc(O)c3)ccn2)c1 | -8.677 | 6.963 | 0.456 |
N#CC1CC1C(=O)Nc1cc(NC(=O)c2c(F)cccc2Br)ccn1 | -8.953 | 3.411 | 0.458 |
Cc1cc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)c(F)cn2)nc(NC2CC2)n1 | -9.426 | -17.748 | 0.506 |
COc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)CC#N)c1 | -8.483 | 10.412 | 0.461 |
COC(=O)Nc1cc(NC(=O)c2cccc(N)c2C)ccn1 | -8.203 | 7.237 | 0.446 |
Cc1cnc(Nc2cc(NC(=O)c3c(C)cccc3Cl)ccn2)cn1 | -8.36 | 12.997 | 0.469 |
O=C(Nc1ccnc(Nc2cnn(C3CCOCC3)c2)c1)c1cc(F)ccc1Cl | -8.91 | -15.414 | 0.501 |
Cc1c(N)cccc1C(=O)Nc1ccnc(NC(=O)C2CC(O)C2)c1 | -8.64 | 15.255 | 0.468 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2ccc(F)cc2N)ccn1 | -8.049 | 22.769 | 0.463 |
O=C(Nc1ccnc(NC(=O)C2COC2)c1)c1c(Cl)cccc1C(F)(F)F | -8.515 | 9.686 | 0.469 |
COc1ccc(Nc2cc(NC(=O)c3cc(Cl)ccc3OC)ccn2)nc1 | -8.072 | 13.631 | 0.485 |
CNC(=O)Nc1cc(NC(=O)c2ccc(F)cc2Cl)c(F)cn1 | -8.644 | 1.283 | 0.441 |
COc1cncc(Nc2cc(NC(=O)c3c(F)cccc3Cl)c(F)cn2)n1 | -9.074 | -3.079 | 0.474 |
COc1ccc(Nc2cc(NC(=O)c3cc(C)ccc3Cl)ccn2)nc1 | -8.207 | 6.478 | 0.48 |
COc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)Oc2ccccc2)ncc1F | -8.666 | 2.292 | 0.493 |
O=C(Nc1ccnc(NC(=O)C2CC2Cl)c1)c1ccc(O)cc1Cl | -8.819 | -2.953 | 0.454 |
CCC(=O)Nc1cc(NC(=O)c2c(F)cccc2Cl)c(F)cn1 | -9.098 | 0.698 | 0.438 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2cccc(C)c2C)c(F)cn1 | -8.935 | 8.657 | 0.51 |
Cc1cccc(F)c1C(=O)Nc1cc(NC(=O)C2(C)CC2)ncc1F | -8.428 | 8.037 | 0.455 |
COc1cc(C)ccc1C(=O)Nc1cc(NC(=O)C2COC2)ncc1F | -8.44 | 22.49 | 0.478 |
Cc1cccc(Nc2cc(NC(=O)c3c(C)cccc3N)ccn2)c1 | -8.501 | 21.035 | 0.47 |
CC(C)NC(=O)Nc1cc(NC(=O)c2cccc(F)c2Cl)ccn1 | -8.29 | -2.667 | 0.456 |
Nc1cccc(Nc2cc(NC(=O)c3cc(Cl)ccc3Cl)c(F)cn2)n1 | -9.127 | -1.178 | 0.466 |
Cc1cccc(C)c1C(=O)Nc1ccnc(Nc2cnn(C3CCOCC3)c2)c1 | -8.917 | 0.063 | 0.512 |
Cc1c(Cl)cccc1C(=O)Nc1ccnc(NC(=O)C2CC2F)c1 | -8.503 | 8.4 | 0.457 |
CSCC(=O)Nc1cc(NC(=O)c2cc(N)ccc2Cl)ccn1 | -8.076 | 16.524 | 0.452 |
Nc1cccc(C(=O)Nc2ccnc(NC(=O)COCc3ccccc3)c2)c1 | -8.567 | 9.465 | 0.497 |
Nc1ccc(F)cc1C(=O)Nc1cc(NC(=O)C2CC(=O)C2)ncc1F | -8.829 | 12.161 | 0.457 |
CSCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(CF)cc2Cl)ccn1 | -8.285 | 9.5 | 0.476 |
Cc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)NC2CC(O)C2)c1 | -9.128 | 11.179 | 0.48 |
O=C(CF)Nc1cc(NC(=O)c2cc(Cl)ccc2F)ccn1 | -8.173 | 4.135 | 0.438 |
O=C(Nc1ccnc(Nc2cc(CO)ccn2)c1)c1cc(Cl)ccc1F | -8.815 | 3.057 | 0.468 |
COc1ccc(F)c(C(=O)Nc2cc(NC(=O)C3CC3F)ncc2F)c1 | -9.231 | -5.854 | 0.456 |
COc1ccccc1C(=O)Nc1ccnc(Nc2cncc(CO)n2)c1 | -8.002 | 8.187 | 0.483 |
Cc1cc(Nc2cc(NC(=O)c3cccc(Cl)c3C)ccn2)nc(C)n1 | -8.012 | 5.697 | 0.482 |
CC(=O)Nc1cc(NC(=O)c2c(Cl)cc(N)cc2Cl)ccn1 | -9.173 | 3.254 | 0.448 |
Nc1ccc(C(=O)Nc2ccnc(Nc3cc(CO)ccn3)c2)c(Cl)c1 | -9.556 | 4.322 | 0.474 |
Cc1cc(Nc2cc(NC(=O)c3cccc(Cl)c3C)c(F)cn2)nc(C2CC2)n1 | -8.575 | -4.149 | 0.502 |
Cc1cccc(N)c1C(=O)Nc1ccnc(NC(=O)C2CC(O)C2)c1 | -8.859 | 22.455 | 0.469 |
O=C(Nc1cc(NC(=O)C2CC(O)C2)ncc1F)c1c(F)cccc1Br | -9.926 | -4.018 | 0.468 |
O=C(Nc1ccnc(NC(=O)C2CCCC2)c1)c1c(F)cccc1Br | -8.306 | 4.985 | 0.466 |
Nc1c(F)cccc1C(=O)Nc1cc(NC(=O)C2CC2)ncc1F | -8.483 | 12.488 | 0.446 |
CCc1cc(Nc2cc(NC(=O)c3ccc(N)cc3Cl)ccn2)nc(N2CCC2)n1 | -9.107 | -7.169 | 0.518 |
O=C(Nc1ccnc(Nc2cccc(=O)[nH]2)c1)c1cc(F)ccc1Cl | -8.045 | -0.552 | 0.457 |
COc1ccnc(Nc2cc(NC(=O)c3ccc(OC)cc3Cl)ccn2)c1 | -8.414 | 16.652 | 0.494 |
O=C(Nc1cc(NC(=O)C2CCOC2)ncc1F)c1ccccn1 | -8.253 | 9.123 | 0.464 |
Cc1cc(Nc2cc(NC(=O)c3ccccc3Cl)c(F)cn2)nc(NC2CC2)n1 | -8.864 | -13.509 | 0.501 |
CC(C)C(=O)Nc1cc(NC(=O)c2c(Cl)cc(N)cc2Cl)ccn1 | -8.988 | 8.799 | 0.465 |
Cc1ccc(C(=O)Nc2cc(NC(=O)C3CC3C#N)ncc2F)c(F)c1 | -9.202 | 8.745 | 0.466 |
COc1cccc(C)c1C(=O)Nc1ccnc(Nc2cc(C)nc(Cl)n2)c1 | -8.227 | 5.231 | 0.483 |
Nc1nc(Nc2cc(NC(=O)c3ccc(Cl)cc3)c(F)cn2)cc(C2CC2)n1 | -8.509 | 2.412 | 0.491 |
CCc1cc(Nc2cc(NC(=O)c3cc(Cl)ccc3F)ccn2)nc(NC2CC2)n1 | -8.978 | -12.605 | 0.519 |
Cc1ccnc(Nc2cc(NC(=O)c3c(C)cccc3Cl)c(F)cn2)c1 | -9.141 | 4.876 | 0.467 |
CC1CC1C(=O)Nc1cc(NC(=O)c2ccc(O)cc2Cl)c(F)cn1 | -9.496 | -7.541 | 0.462 |
O=C1CC(C(=O)Nc2cc(NC(=O)c3cc(Cl)ccc3Cl)ccn2)C1 | -8.104 | -2.216 | 0.464 |
COc1ccc(C(=O)Nc2cc(NC(=O)C3CCOC3)ncc2F)c(Cl)c1 | -8.604 | 5.297 | 0.488 |
O=C(Nc1cc(NC(=O)c2ccc(O)cc2Cl)ccn1)NC1CCC1 | -8.85 | -1.152 | 0.472 |
Cc1c(N)cccc1C(=O)Nc1ccnc(NC(=O)CO)c1 | -8.403 | 15.273 | 0.444 |
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