product_smiles stringlengths 27 115 | antitarget_scores float64 1.66 9.8 |
|---|---|
CC(NC(=O)C1=C(C=CO1)COC2=CC=CC=C2)C(=O)N3C4=C(CC3)C=CC=C4 | 5.624239 |
CC(NC(C2=CC1=C(C=C(OC)C=C1)OC2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 5.930092 |
CC(NC(=O)C1=CC=C(C=C1)C[N]2C=CC=N2)C(=O)N3C4=C(CC3)C=CC=C4 | 5.720884 |
CC(NC(=O)C1=CC3=C(N=C1)N(CC2=CC=CC=C2)C(=O)NC3=O)C(=O)N4C5=C(CC4)C=CC=C5 | 6.676907 |
CC(NC(C2=CC1=C(N(CCCC)C(=O)NC1=O)N=C2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.8326 |
CC(NC(=O)C[S](=O)(=O)C1CCCC1)C(=O)N2C3=C(CC2)C=CC=C3 | 5.38107 |
CC(NC(C1=C[N](C(C)(C)C)N=C1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.055202 |
CC(NC(C1=CC(=NC2=C1C=N[N]2C(C)C3CC3)C4CC4)=O)C(=O)N5C6=C(CC5)C=CC=C6 | 6.694438 |
CC(NC(C1=C[N](N=C1C3=CC2=C(C=CC(=C2)OC)C=C3)C4=CC=CC=C4)=O)C(=O)N5C6=C(CC5)C=CC=C6 | 5.483106 |
CC(NC(C1=CC(=NC2=C1C(=NO2)CC(C)(C)C)C)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.687784 |
CC(NC(C1=CC(=NC2=C1C(=NO2)C3=CC=CO3)C)=O)C(=O)N4C5=C(CC4)C=CC=C5 | 5.728283 |
CC(NC(C1=CSC(=N1)COC)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.335112 |
CC(NC(=O)C(C1=CC=CC=C1)[N]2C=CC=N2)C(=O)N3C4=C(CC3)C=CC=C4 | 6.309629 |
CC(NC(C2CCCN(C1=NC(=CS1)C)C2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.311935 |
CC(NC(=O)C1=C[N](CCC#N)N=C1C3=C2C=CC=CC2=CC=C3)C(=O)N4C5=C(CC4)C=CC=C5 | 5.622424 |
CC(NC(CC1CCOCC1OC)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.397823 |
CC(NC(C1=C([S](N)(=O)=O)C=CS1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.068387 |
CC(NC([C](C)=[C]1C[CH2]C1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.113992 |
CC(NC(CCC(C)(C)N1CCOCC1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.32381 |
CC(NC(=O)COC1=CC=C(C=C1)OC2=CC=CC=C2)C(=O)N3C4=C(CC3)C=CC=C4 | 5.468958 |
CC(NC(CC[N]1C(=C(C=C1C)C2=CSC(=N2)C)C)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.176359 |
CC(NC(=O)C1=N[N](C=C1OCC=C)C2=CC=CC=C2)C(=O)N3C4=C(CC3)C=CC=C4 | 6.52621 |
CC(NC(=O)C(=O)CC1=CC(=C(C=C1)Cl)Cl)C(=O)N2C3=C(CC2)C=CC=C3 | 5.515044 |
CC(NC(=O)CCOC1=C(C=CC=C1)[N](=O)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.375031 |
CC(NC(=O)C1=CC(=CC=C1)N[S](=O)(=O)C2=CC=CS2)C(=O)N3C4=C(CC3)C=CC=C4 | 5.973039 |
CC(NC(C2(C1=CC=CC(=C1)C)CCCCC2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 5.805082 |
CC(NC(CN(C)C(=O)C1=NC=CC=C1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.926212 |
CC(NC(C(C)OC1=CC(=CC=C1)C#N)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.059104 |
CC(NC(CC2C1=C(C=C(OC)C=C1)CCC2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 5.667075 |
CC(NC(=O)C1=C[N](CC=C)C2=C1C=CC=C2)C(=O)N3C4=C(CC3)C=CC=C4 | 5.879509 |
CC(NC(C1=CN=C2[N]1N=C(OC)C=C2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.251497 |
CC(NC(CC1=C(C)OC(=N1)C2=CC=CS2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.272734 |
CC(NC(C2=CC=C(SCC1=NC(=NO1)C)C=C2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.476282 |
CC(NC(C1CCCN([S](C)(=O)=O)C1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.743768 |
CC(NC(CCC(C(=C1N(C)C2=C(N1C)C=CC=C2)C#N)=O)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 5.532663 |
CC(NC(=O)C1CC(=O)C1)C(=O)N2C3=C(CC2)C=CC=C3 | 5.699561 |
CC(NC(C1=C(C)[N](N=C1)C2=C(C=CC=C2)F)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.134598 |
CC(NC(=O)CC1=CSC2=C1C=CC=C2)C(=O)N3C4=C(CC3)C=CC=C4 | 4.879217 |
CC(NC(C1=C(C)[N](C(=C1)C)C2=CC(=CC=C2)F)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.342132 |
CC(NC(=O)C(=O)CC1=CC2=C(C=C1)C=CC=C2)C(=O)N3C4=C(CC3)C=CC=C4 | 5.631528 |
CC(NC(=O)C2=NN(CC1=CC=C(C=C1)F)C(=O)CC2)C(=O)N3C4=C(CC3)C=CC=C4 | 6.65135 |
CC(NC(=O)C2=CC1=C(C=CC=C1)[N]2CC3=C(C=CC=C3)F)C(=O)N4C5=C(CC4)C=CC=C5 | 6.252715 |
CC(NC(C(CC(OCC)=O)(C)C)=O)C(=O)N1C2=C(CC1)C=CC=C2 | 5.810336 |
CC(NC(C1=CSC(=C1)C(C)=O)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.112399 |
CC(NC(COC(C)C)=O)C(=O)N1C2=C(CC1)C=CC=C2 | 5.933676 |
CC(NC(C2=CC=C(CN1CCN(C(C)=O)CC1)C=C2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 5.719878 |
CC(NC(C(CC(C)C)CC1=N[N](C=C1)C(C)C)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 7.383578 |
CC(NC(C1=C(C)[N](N=N1)C2=C[N](N=C2)C)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.321439 |
CC(NC(C2CCN([S](C1=C[N](C)C=C1)(=O)=O)CC2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 5.782942 |
CC(NC(C2(C1=CC=CC(=C1)C)CCC2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.023981 |
CC(NC(C1=C(SC)N=C(N=C1C)C2=CC=CS2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.792944 |
CC(NC(C1=N[N](C(=C1)C2=CC=C(OC)C=C2)C3=CC=CC=C3)=O)C(=O)N4C5=C(CC4)C=CC=C5 | 5.562546 |
CC(NC(CCCC(C1=C(C=C(C)C=C1C)C)=O)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.432933 |
CC(NC(=O)C1=CNN2C1=NC(=O)C3=C2C=CC=C3)C(=O)N4C5=C(CC4)C=CC=C5 | 6.453203 |
CC(NC(C(CC1=CC=CC(=C1)OC)=O)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.519061 |
CC(NC(=O)C1=CN=C(C=C1)OC2=CC=CC=C2)C(=O)N3C4=C(CC3)C=CC=C4 | 5.596089 |
CC(NC(C2=CC1=C(C=CC(=C1)C)O2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.101085 |
CC(NC(C1=C(CN(C)C)C=CC=C1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.518885 |
CC(NC(=O)C1=CC=C(C=C1)OCC2CC2)C(=O)N3C4=C(CC3)C=CC=C4 | 5.987349 |
CC(NC(C1=C(OCC(OCC)=O)C=CC=C1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.766089 |
CC(NC(C2=NC1=C(C(=N[N]1C)C)C=C2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.252694 |
CC(NC(C1=C(N(C(OC)=O)C)C=CC=C1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.559441 |
CC(NC(C2=CC1=C(C=C(N(CC)CC)C=C1)OC2=O)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 5.681779 |
CC(NC(C1(CCNC1)C2=CC=CC=C2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.388331 |
CC(NC(=O)C1(CC=C)CCCCC1)C(=O)N2C3=C(CC2)C=CC=C3 | 6.048745 |
CC(NC(=O)CCCC(=O)C1CC1)C(=O)N2C3=C(CC2)C=CC=C3 | 5.651552 |
CC(NC(C1=C(SC)N=C(N=C1C)C(C)C)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.95882 |
CC(NC(=O)C1=C(C=C(S1)C2=CC=CC=C2)OCC3=CC=CC=C3)C(=O)N4C5=C(CC4)C=CC=C5 | 5.755159 |
CC(NC(C1=C(C(C)C)N=CN=C1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.516433 |
CC(NC(C1=C([N](N=C1C)C(C)(C)C)C)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.521838 |
CC(NC(C1=CC(=C(C)C=C1)[S](=O)(=O)C)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.017747 |
CC(NC(C1CCCC(C(OC)=O)C1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.611464 |
CC(NC(C1=C[N](N=C1C(C)C)C)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.423944 |
CC(NC(=O)C[N]1C(=NC2=C1C=CC=C2)CC4=C3C=CC=CC3=CC=C4)C(=O)N5C6=C(CC5)C=CC=C6 | 6.124049 |
CC(NC(C1(C)CCC=CC1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.60047 |
CC(NC(C1CCCCN1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.29241 |
CC(NC(C2(C1=CC=C(C(C)(C)C)C=C1)CCCCC2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 5.918973 |
CC(NC(C1=CC2=C(C=C1)[NH]C(=C2)C(OCC)=O)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 5.448201 |
CC(NC(=O)C1CCCN(C1)C2=NC=CC=N2)C(=O)N3C4=C(CC3)C=CC=C4 | 7.225695 |
CC(NC(=O)C1=CC2=C(C(=C1)[S](=O)(=O)Cl)CCCC2)C(=O)N3C4=C(CC3)C=CC=C4 | 5.306853 |
CC(NC(C2=C(NC(C1=CC=C(CC)C=C1)=O)SC=C2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 5.568188 |
CC(NC(C1=CN=C(OCC)C=C1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.989632 |
CC(NC(C1=C(C=CC(=C1)[S](NCC)(=O)=O)F)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.339141 |
CC(NC(=O)COCC=C)C(=O)N1C2=C(CC1)C=CC=C2 | 5.656224 |
CC(NC(C2=CC1=C(N(C(CC)=O)CC1)C=C2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 5.765789 |
CC(NC(C1CNCC12CC2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 7.144031 |
CC(NC(=O)CCC1=C(C=CC=C1)N2CCOCC2)C(=O)N3C4=C(CC3)C=CC=C4 | 6.365009 |
CC(NC(=O)C1=CC2=C(C=C1)COC2=O)C(=O)N3C4=C(CC3)C=CC=C4 | 5.84862 |
CC(NC(C1=C[N](CC)C2=C1C=CC=C2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.013755 |
CC(NC(C1=N[N](C)C(=C1)C2=CN=CC=C2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 6.19497 |
CC(NC([C@H]1CC2=C(CN1)C=CC=C2)=O)C(=O)N3C4=C(CC3)C=CC=C4 | 5.860292 |
CC(NC(C1=CC(=NC2=C1C(NC(N2CC)=O)=O)C3CC3)=O)C(=O)N4C5=C(CC4)C=CC=C5 | 6.443184 |
CC(NC(C(C)OC1=C(C=CC=C1)C#N)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.929389 |
CC(NC(C(C)OC1=CC(=C(C=C1)Cl)Cl)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.286108 |
CC(NC(=O)C2=CC=C(COC1=C(C=CC=C1)C#N)O2)C(=O)N3C4=C(CC3)C=CC=C4 | 6.106583 |
CC(NC(=O)CCC1=CC=C(C=C1)[N](=O)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.072224 |
CC(NC(C(OC1=CC=CC(=C1)C(C)C)C)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 6.452482 |
CC(NC([C@H](N(C)C)CC1=CC=CC=C1)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 4.780073 |
CC(NC(C3CCCN(C(C2=C1C=CC=CC1=C(OC)C=C2)=O)C3)=O)C(=O)N4C5=C(CC4)C=CC=C5 | 6.073603 |
CC(NC(C1=CC(=C(C=N1)C(=O)N)C)=O)C(=O)N2C3=C(CC2)C=CC=C3 | 5.891824 |
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