product_smiles stringlengths 27 115 | antitarget_scores float64 1.66 9.8 |
|---|---|
CC(NC(C2ON=C(C1=C[N](C)N=C1)C2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 5.968009 |
CC(NC(C1=CC=C(C(C)C)S1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.105907 |
CC(NC(C(C)C1=CN=CC=C1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.482322 |
CC(NC(C1=N[N](C=C1OCCC)C2=CC=CC=C2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 5.769992 |
CC(NC(=O)C2=NC(=C1C=CC=CC1=C2)OCC3CC3)C(=O)N4C5=C(CC4)C=CC=C5 | 6.780694 |
CC(NC(=O)C1=CSC(=N1)NC2=NC=CC=C2)C(=O)N3C4=C(CC3)C=CC=C4 | 5.761842 |
CC(NC(=O)C1=CC(=CC=C1)COC2=C(C=CC=C2)C#N)C(=O)N3C4=C(CC3)C=CC=C4 | 5.809562 |
CC(NC(CCC1=C[N](N=C1C)C)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.292496 |
CC(NC(=O)C1CCC(=O)C1)C(=O)N2C3=C(CC2)C=CC=C3 | 6.047753 |
CC(NC(=O)CC[S](=O)(=O)C1=CC2=C(C=C1)OCCCO2)C(=O)N3C4=C(CC3)C=CC=C4 | 5.600323 |
CC(NC(CSCC(O)=O)=O)C(=O)N1C2=C(CC1)C=CC=C2 | 6.175209 |
CC(NC(C(C(C)C)(C)C)=O)C(=O)N1C2=C(CC1)C=CC=C2 | 6.319156 |
CC(NC(C1=CSC(=C1C)C)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.151079 |
CC(NC(=O)CSC1=CC=C(C=C1)C#N)C(=O)N2C3=C(CC2)C=CC=C3 | 5.593912 |
CC(NC(=O)CC1OCCC2=C1C=CC=C2)C(=O)N3C4=C(CC3)C=CC=C4 | 6.267641 |
CC(NC(C1=C(N(CCOC)CCOC)C=CC(=C1)C)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.632365 |
CC(NC(C1=CC=CC(=C1)B(O)O)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.930741 |
CC(NC(C1(C)CC1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.003005 |
CC(NC(=O)CCCC1CC1)C(=O)N2C3=C(CC2)C=CC=C3 | 5.89319 |
CC(NC(C1=CC=CC(=N1)C(N(CC(C)C)C)=O)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.011894 |
CC(NC(=O)C1=CC(=CC=C1)CSC2=C(C=CC(=C2)F)F)C(=O)N3C4=C(CC3)C=CC=C4 | 5.498946 |
CC(NC(=O)C1=CN=C(C=C1)OC2=C(C(=CC=C2)Cl)Cl)C(=O)N3C4=C(CC3)C=CC=C4 | 6.350939 |
CC(NC(C(C)SCC2=NC1=C(C=CC=C1)C(=O)N2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.584107 |
CC(NC(=O)CC1CN(CC1)CC2=CC=CC=C2)C(=O)N3C4=C(CC3)C=CC=C4 | 7.15296 |
CC(NC(C1=CC=CC(=C1)C2=CSC(=N2)C)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.131648 |
CC(NC(=O)C1=C(SC=C1)NC(=O)C2=CC3=C(C=C2)CCC3)C(=O)N4C5=C(CC4)C=CC=C5 | 5.515021 |
CC(NC(=O)C1=CC(=C(C=C1)I)F)C(=O)N2C3=C(CC2)C=CC=C3 | 5.35429 |
CC(NC(=O)C1=CC(=C(C=C1)[N]2C=CC=N2)F)C(=O)N3C4=C(CC3)C=CC=C4 | 6.23359 |
CC(NC(=O)CCCC1=NC=CC=C1)C(=O)N2C3=C(CC2)C=CC=C3 | 5.70327 |
CC(NC(C2C(C1=CC=C(OC)C=C1)N(C(C2)=O)C)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 5.063276 |
CC(NC(C(C(C)C)CC1CCCC1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 7.005896 |
CC(NC(C(C)OC1CCCC(C)C1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.910669 |
CC(NC(CC(C)C1=C(C=CC=C1)C)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.164972 |
CC(NC(C1=CC(=NO1)C(CC)C)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.504597 |
CC(NC(=O)C1=C(C=CC(=C1)N2CCOC2=O)F)C(=O)N3C4=C(CC3)C=CC=C4 | 6.164003 |
CC(NC(C1=CC(=C(C)O1)[S](=O)(=O)N)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.774913 |
CC(NC(C1=C(CC)[N](N=N1)CC)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.302232 |
CC(NC(C1=CC=C(CC(C)C)S1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.986395 |
CC(NC(C[N]1N=C(C(OC)=O)C=C1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.797553 |
CC(NC(C1=C[N](C(C)C)N=C1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.44174 |
CC(NC(=O)C1=CC(=N[NH]1)C2=C(C=CC=C2)F)C(=O)N3C4=C(CC3)C=CC=C4 | 6.904374 |
CC(NC(CCC1=N[N](C)C=C1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.394946 |
CC(NC(CC[N]1C(=C(C(C)=O)C(=N1)C)C)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.172265 |
CC(NC(=O)C1SCCC2=C1C=CC=C2)C(=O)N3C4=C(CC3)C=CC=C4 | 6.499824 |
CC(NC(=O)C2=CC1=C(C=CC=C1)[N]2CC#N)C(=O)N3C4=C(CC3)C=CC=C4 | 5.856998 |
CC(NC(=O)CC1=C[NH]C2=C1C=C(C=C2)F)C(=O)N3C4=C(CC3)C=CC=C4 | 6.306023 |
CC(NC(CCC[S](C)(=O)=O)=O)C(=O)N1C2=C(CC1)C=CC=C2 | 6.358061 |
CC(NC(C1=CC(=C(C=C1)N2CCC[S]2(=O)=O)C)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 5.832235 |
CC(NC(CCCSC)=O)C(=O)N1C2=C(CC1)C=CC=C2 | 6.400937 |
CC(NC(=O)C1=CN=C(S1)C2=CC=NC=C2)C(=O)N3C4=C(CC3)C=CC=C4 | 5.485253 |
CC(NC(C1=C(OC)C=C(C(=C1)Br)Cl)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.672609 |
CC(NC(CC1=CC=CC(=C1)N[S](C)(=O)=O)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.877353 |
CC(NC(C(N[S](C1=CC=CC(=C1)C(C)=O)(=O)=O)CC(=O)N)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.666482 |
CC(NC(C1=N[N](C(=N1)C(C)C)C2=CC(=CC=C2)F)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.471544 |
CC(NC(CCC(C)(C)C)=O)C(=O)N1C2=C(CC1)C=CC=C2 | 6.154367 |
CC(NC(C2(CC1=CC=CC(=C1)OC)CC3CCC2C3)=O)C(=O)N4C5=C(CC4)C=CC=C5 | 5.599372 |
CC(NC(C1(CCCN1)C)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.002608 |
CC(NC(CNCC1CCCO1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.699893 |
CC(NC([C@H](C(C)C)N[S](=O)(=O)C)=O)C(=O)N1C2=C(CC1)C=CC=C2 | 6.002877 |
CC(NC(C1=C[N](N=C1C(C)C)C2CC[S](=O)(=O)C2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.309065 |
CC(NC(C1=CSN=C1C)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.260039 |
CC(NC(=O)C1CN(C(=O)C1)C2=CC=C(C=C2)F)C(=O)N3C4=C(CC3)C=CC=C4 | 6.717403 |
CC(NC(C1=C(SC)C=CS1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.593115 |
CC(NC(CN(CCCCCC)C)=O)C(=O)N1C2=C(CC1)C=CC=C2 | 6.291342 |
CC(NC(=O)C1=C[NH]N=C1C2=CN=CC=C2)C(=O)N3C4=C(CC3)C=CC=C4 | 6.14652 |
CC(NC(COCCCCCC)=O)C(=O)N1C2=C(CC1)C=CC=C2 | 6.737363 |
CC(NC(=O)C[N]1N=CC2=C1C=CC=C2)C(=O)N3C4=C(CC3)C=CC=C4 | 5.750686 |
CC(NC(CCOC1=C(C(=CC(=C1)C)C)C)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.54683 |
CC(NC(C2=N[N](C1=C(C)C=CC=C1)C3=C2CCC3)=O)C(=O)N4C5=C(CC4)C=CC=C5 | 5.776375 |
CC(NC(=O)CCC1=C(C=CC=C1)[N](=O)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 4.914601 |
CC(NC(COCCC(C)C)=O)C(=O)N1C2=C(CC1)C=CC=C2 | 6.581 |
CC(NC(C(N[S](CCCC)(=O)=O)C(C)C)=O)C(=O)N1C2=C(CC1)C=CC=C2 | 6.957364 |
CC(NC(=O)C1CCCN1CC2=CC=C(C=C2)F)C(=O)N3C4=C(CC3)C=CC=C4 | 6.885069 |
CC(NC(C1=CC(=NC2=C1C=C(F)C=C2)C)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.17985 |
CC(NC(C2(C1=CC(=C(OC)C=C1)OC)CCCC2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 5.665712 |
CC(NC(C1=CC2=C([NH]1)SC(=N2)C)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.008854 |
CC(NC(CCC(C1=CC=C(OC)C=C1)=O)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.509918 |
CC(NC(C[N]1C=C([S](N)(=O)=O)C=N1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.842491 |
CC(NC(C(N(C)C)CC1=CC=CC=C1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.625435 |
CC(NC(=O)C2=CN1C(NN=C1C=C2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.900422 |
CC(NC(=O)C1=CC2=C(N=C1)[N](N=C2)C3CCCC3)C(=O)N4C5=C(CC4)C=CC=C5 | 6.765485 |
CC(NC(C1=C(OCCOCC)C=CC=C1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.021641 |
CC(NC(C1=CC(=C(C)O1)COC2=CC=CC=C2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.136657 |
CC(NC(C1=NC=CC(=C1)N(C)C)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.141312 |
CC(NC(=O)CCC1=CSC2=NC(=C[N]12)C3CC3)C(=O)N4C5=C(CC4)C=CC=C5 | 5.829588 |
CC(NC(C(N(CC)CC)C(C)C)=O)C(=O)N1C2=C(CC1)C=CC=C2 | 6.656556 |
CC(NC(=O)C1=CC(=CC=C1)[S](=O)(=O)CC2=CC=CC=C2)C(=O)N3C4=C(CC3)C=CC=C4 | 5.176446 |
CC(NC(=O)C1=C(C2=C(O1)C=CC=C2)CSC3=NC=CC=N3)C(=O)N4C5=C(CC4)C=CC=C5 | 5.928408 |
CC(NC([C@@H]1CCCN1[S](C2=CC=C(C)C=C2)(=O)=O)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 5.603603 |
CC(NC(=O)C1CCCN1C(=O)CC3=C[N]2C=CSC2=N3)C(=O)N4C5=C(CC4)C=CC=C5 | 6.265044 |
CC(NC(CSC1=NC=C[N]1C(C)(C)C)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.174099 |
CC(NC(=O)C1=NC=C(C=C1)C#N)C(=O)N2C3=C(CC2)C=CC=C3 | 5.789392 |
CC(NC(=O)C1=CSC(=N1)C2=COC=C2)C(=O)N3C4=C(CC3)C=CC=C4 | 5.735868 |
CC(NC(=O)C[N]1C=CN=C1)C(=O)N2C3=C(CC2)C=CC=C3 | 5.598833 |
CC(NC(COC1=C(C=C([S](N)(=O)=O)C=C1)F)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.673751 |
CC(NC(C1=CC(=NC2=C1C=N[N]2C(CC)C)C)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.584584 |
CC(NC(C1=NN(C(C(C)=O)C1)C2=CC=CC=C2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.251772 |
CC(NC(=O)C3CCCN(CC1=COC(=N1)C2=CC=CC=C2)C3)C(=O)N4C5=C(CC4)C=CC=C5 | 6.680829 |
CC(NC(C2(C1=CC=CC(=C1)OC)CCCC2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 5.468867 |
CC(NC(C1=C(C)[N](N=N1)C2=CC=C(C=C2)C3=CC=CC=C3)=O)C(=O)N4C5=C(CC4)C=CC=C5 | 6.35145 |
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