product_smiles stringlengths 27 115 | antitarget_scores float64 1.66 9.8 |
|---|---|
CC(NC(C1=C(C)[N](N=N1)C3=C2N=CC=CC2=CC=C3)=O)C(=O)N4C5=C(CC4)C=CC=C5 | 6.123496 |
CC(NC(C(CCCCCC)C)=O)C(=O)N1C2=C(CC1)C=CC=C2 | 7.158021 |
CC(NC(CC1C(=NN(CCC(C)C)C1=O)C)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.173018 |
CC(NC(=O)C1=CC(=C(C=C1)[N]2C=NC=N2)F)C(=O)N3C4=C(CC3)C=CC=C4 | 6.47425 |
CC(NC(C2=C(C[S](C1=CC=C(C(C)C)C=C1)(=O)=O)C=CO2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 5.804678 |
CC(NC(C1=C(C)C=CC=C1F)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.121575 |
CC(NC(C1=CC(=C(C=C1)[N](=O)=O)OC)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.202666 |
CC(NC(C1CCCN(C(C(CC)C)=O)C1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.014729 |
CC(NC(=O)C1=CC=C[N]1CC2=NC=CC=C2)C(=O)N3C4=C(CC3)C=CC=C4 | 5.679418 |
CC(NC(C2CN(C1CCC(C)CC1)C(C2)=O)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.74891 |
CC(NC(=O)C1=CC(=CC(=C1)F)[N](=O)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.333609 |
CC(NC(=O)C1=C(SC=C1)NC(=O)C2=CC=CO2)C(=O)N3C4=C(CC3)C=CC=C4 | 5.219203 |
CC(NC(=O)CCCCCC1=CC=CS1)C(=O)N2C3=C(CC2)C=CC=C3 | 6.190905 |
CC(NC(=O)C1=CC=C(C=C1)CN2CCC3=C2C=CC=C3)C(=O)N4C5=C(CC4)C=CC=C5 | 6.266347 |
CC(NC(C(CC(C)C)N[S](=O)(=O)C1=CC=C(C=C1)C)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 7.024554 |
CC(NC(C(C)OC1=CC(=CC=C1)C(=O)C)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 4.916014 |
CC(NC(C=CC(N)=O)=O)C(=O)N1C2=C(CC1)C=CC=C2 | 5.960089 |
CC(NC(=O)C1=C(C=C(C(=C1)F)F)[N](=O)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.423721 |
CC(NC(=O)COC1=CC(=C(C=C1)[N](=O)=O)F)C(=O)N2C3=C(CC2)C=CC=C3 | 4.520262 |
CC(NC(C1=C(C=N[N]1CC)[N](=O)=O)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.365472 |
CC(NC(=O)C2C3CC1=C(C=CC=C1)C23)C(=O)N4C5=C(CC4)C=CC=C5 | 6.367801 |
CC(NC(=O)CCN1CCOCC1)C(=O)N2C3=C(CC2)C=CC=C3 | 6.595986 |
CC(NC(C1=CN(C)C(NC1=O)=O)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.242007 |
CC(NC(C1=C(C(C)C)[NH]N=C1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.037581 |
CC(NC(=O)C1=CC=C(C=C1)C[S](=O)(=O)C2=CC=CC=C2)C(=O)N3C4=C(CC3)C=CC=C4 | 5.24527 |
CC(NC(CCOC1=C(C=CC(=C1)C)[N](=O)=O)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.073127 |
CC(NC(=O)CSCC1=CN=CC=C1)C(=O)N2C3=C(CC2)C=CC=C3 | 5.592261 |
CC(NC(=O)C1=CSC(=N1)CC2=CC=CC=C2)C(=O)N3C4=C(CC3)C=CC=C4 | 5.699543 |
CC(NC(=O)CCSCC1=NC=CC=C1)C(=O)N2C3=C(CC2)C=CC=C3 | 5.820507 |
CC(NC(C2=CC1=C(C(N(CCOC)[S]1(=O)=O)=O)C=C2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 5.814013 |
CC(NC(C1=C(CC)C(=C([NH]1)C)C(=O)C)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.965969 |
CC(NC(CCCC(C1=CC=C(OC)C=C1)=O)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.695784 |
CC(NC(=O)CN1C2=C(CC1)C=CC=C2)C(=O)N3C4=C(CC3)C=CC=C4 | 5.903711 |
CC(NC(=O)CCC[S](=O)(=O)N1CCCC1)C(=O)N2C3=C(CC2)C=CC=C3 | 6.130441 |
CC(NC(=O)C1CCN(CC1)CC3=NC2=C(C=CC=C2)[NH]3)C(=O)N4C5=C(CC4)C=CC=C5 | 7.231821 |
CC(NC(C1=C(C=CC(=C1)SC)[N](=O)=O)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.916338 |
CC(NC(=O)[C@@H]2CC1=C(C=CC(=C1)[N](=O)=O)N3CCCC[C@@H]23)C(=O)N4C5=C(CC4)C=CC=C5 | 5.334916 |
CC(NC(CC1=CC=C(SCCC(N)=O)C=C1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.110138 |
CC(NC(=O)C1=C(C(=CC=C1)[S](=O)(=O)Cl)F)C(=O)N2C3=C(CC2)C=CC=C3 | 5.126377 |
CC(NC(CCCC1=NC(=NO1)C(C)C)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 7.495783 |
CC(NC(CN(C)[S](=O)(=O)C1=CN=CC=C1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.174989 |
CC(NC(CCCC1=NC(=NO1)C(C)(C)C)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.861566 |
CC(NC(CCC1=NC(=NO1)C(C)(C)C)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.608414 |
CC(NC(=O)C1=CC=C(C=C1)SCC2=CN=CC=C2)C(=O)N3C4=C(CC3)C=CC=C4 | 5.423328 |
CC(NC(=O)C1=CC(=C(C=C1)Cl)I)C(=O)N2C3=C(CC2)C=CC=C3 | 5.354291 |
CC(NC(=O)C1CCN(CC1)C(=O)N2CCCC2)C(=O)N3C4=C(CC3)C=CC=C4 | 6.839016 |
CC(NC(=O)C1CN(C(=O)C1)C2=CC=C(C=C2)C#N)C(=O)N3C4=C(CC3)C=CC=C4 | 6.614134 |
CC(NC(CN2C(C1=CC(=C(OC)C=C1N=C2)OC)=O)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 5.533087 |
CC(NC(C1=CC=C(OC(CC)CC)C=C1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.026954 |
CC(NC(C1=NN=C(CC)S1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.616627 |
CC(NC(=O)CC2=N[N]1C=CC=NC1=N2)C(=O)N3C4=C(CC3)C=CC=C4 | 6.249345 |
CC(NC(CSCC(C)C)=O)C(=O)N1C2=C(CC1)C=CC=C2 | 5.897603 |
CC(NC(CSCC1=NOC(=N1)C)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 7.008881 |
CC(NC(COC3=C1C=CSC1=C2N=C(C)SC2=C3)=O)C(=O)N4C5=C(CC4)C=CC=C5 | 6.54187 |
CC(NC(C2=CN=C1C=C(C)C=CN1C2=O)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.262833 |
CC(NC(CCC1=C(C(=C(OC)C=C1)OC)OC)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.104151 |
CC(NC(=O)CN1CC2=C(CC1)SC=C2)C(=O)N3C4=C(CC3)C=CC=C4 | 5.772011 |
CC(NC(C(C)(C)OC1=CC=CC=C1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.429489 |
CC(NC(C2=CC1=C([N](C(C)C)N=C1)N=C2C)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.32101 |
CC(NC(C2=CC1=C(C(N(CC)[S]1(=O)=O)=O)C=C2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.056835 |
CC(NC(C1CN(CC)CCC1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.666474 |
CC(NC(=O)C2=C1C=CC=CC1=CN=C2)C(=O)N3C4=C(CC3)C=CC=C4 | 6.331858 |
CC(NC(C1=CC=CC(=C1)OCC)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.83674 |
CC(NC(C2=C([N]1C(=CC=C1C)C)[N](N=C2)C)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.07933 |
CC(NC(=O)CCC1=CC=C([NH]1)C2=CC=CC=C2)C(=O)N3C4=C(CC3)C=CC=C4 | 5.756748 |
CC(NC(C1CCCN1C(CCC)=O)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 7.301952 |
CC(NC(CC1=NC(=CS1)C)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.40279 |
CC(NC(C(CC(C)C)C(=O)N)=O)C(=O)N1C2=C(CC1)C=CC=C2 | 5.7164 |
CC(NC(=O)C1CN(C1)C(=O)C2CCCCC2)C(=O)N3C4=C(CC3)C=CC=C4 | 6.465694 |
CC(NC([C@@H]1C[C@H]1C2=C[N](C)N=C2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 5.867473 |
CC(NC(=O)[C@@H]1C[C@H]1C2=CC=CO2)C(=O)N3C4=C(CC3)C=CC=C4 | 5.27623 |
CC(NC(=O)[C@@H]1C[C@H]1C2=CC(=C(C=C2)Cl)Cl)C(=O)N3C4=C(CC3)C=CC=C4 | 4.960114 |
CC(NC([C@@H]1C[C@H]1C2=CC=C(C)S2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.189988 |
CC(NC(=O)CC1=CSC(=N1)NC(=O)C2=C(C=CC=C2)F)C(=O)N3C4=C(CC3)C=CC=C4 | 6.099735 |
CC(NC(=O)C1CCN(CC1)C2=C(C=C(C=C2)[N](=O)=O)C#N)C(=O)N3C4=C(CC3)C=CC=C4 | 6.778655 |
CC(NC(=O)C1CCCN(C1)C3=NC2=C(C=CC=C2)S3)C(=O)N4C5=C(CC4)C=CC=C5 | 7.334245 |
CC(NC(CN(C)C(=O)C1=CSC=C1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.945953 |
CC(NC(C(C(C)C)[N]1N=NC(=N1)C2=CC=CC=C2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.579293 |
CC(NC(C1=CC(=NC2=C1C=N[N]2C(C)C)C3=CC=CO3)=O)C(=O)N4C5=C(CC4)C=CC=C5 | 6.191569 |
CC(NC(C1=CC(=CC(=C1)[N](=O)=O)OC)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.30278 |
CC(NC(C1=C(C)C2=C(S1)N=C(C=C2C)C)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.105966 |
CC(NC(=O)C1=CN=C(C=C1)N2CCOCC2)C(=O)N3C4=C(CC3)C=CC=C4 | 7.266092 |
CC(NC(C2=NC1=C(C=C(OC)C=C1)C=C2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 5.974398 |
CC(NC(CC1=C([N](N=C1C)C2=C(C=C(C=C2)F)F)C)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 5.728609 |
CC(NC(=O)C1=N[NH]C2=C1CCCCC2)C(=O)N3C4=C(CC3)C=CC=C4 | 6.586753 |
CC(NC(C1=CC(=N[NH]1)CC(C)C)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.817101 |
CC(NC(CC1=CSC(=N1)[N]2C(=CC=C2C)C)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.324424 |
CC(NC(CCCOC1=C(OC)C=C(C=C1)C(=O)C)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.174545 |
CC(NC(=O)CCC1=NN=N[N]1C2=CC=CC=C2)C(=O)N3C4=C(CC3)C=CC=C4 | 6.189934 |
CC(NC(C1=CC=C(CCC)C=C1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.085096 |
CC(NC(C2=CC1=C(ON=C1CCC)N=C2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 5.791442 |
CC(NC(C=C(CCC)C)=O)C(=O)N1C2=C(CC1)C=CC=C2 | 6.390078 |
CC(NC(=O)CC1=NC(=CS1)C2=CC=C(C=C2)F)C(=O)N3C4=C(CC3)C=CC=C4 | 5.921093 |
CC(NC(C1=CC(=NC2=C1C(=NO2)C)C3=C(C=C(C=C3)C)C)=O)C(=O)N4C5=C(CC4)C=CC=C5 | 5.952275 |
CC(NC(=O)C2=C1C(=NOC1=NC(=C2)C3=CC=C(C=C3)F)C4CC4)C(=O)N5C6=C(CC5)C=CC=C6 | 5.966467 |
CC(NC(CCSC1=CC=C(OC)C=C1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.886194 |
CC(NC(C1(OC(C)C)CCOC1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.317174 |
CC(NC(=O)C1=C(C(=CC=C1F)SCC2CC2)F)C(=O)N3C4=C(CC3)C=CC=C4 | 5.836332 |
CC(NC(C1=C(CC(OCC)=O)N=CC=C1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.759846 |
CC(NC(=O)C1=N[N](C2=C1CCC2)C3=CC=C(C=C3)F)C(=O)N4C5=C(CC4)C=CC=C5 | 6.419426 |
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