product_smiles stringlengths 27 115 | antitarget_scores float64 1.66 9.8 |
|---|---|
O(CC1=NC=C(O1)C2=CC=C(C=C2)F)C(CN3CCCC(C(OC)=O)C3=O)=O | 5.584182 |
O(CC1=NC=C(O1)C2=CC=C(C=C2)F)C(C(C)(C)C(F)C3=CC=CC=C3)=O | 6.051615 |
O(CC1=NC=C(O1)C2=CC=C(C=C2)F)C(C3=C(C=CC(=C3)C(OC)=O)C)=O | 4.672381 |
O(CC1=NC=C(O1)C2=CC=C(C=C2)F)C(C3=C(N=C(OC)C=C3)OC)=O | 5.334775 |
O(CC1=NC=C(O1)C2=CC=C(C=C2)F)C(=O)[C@@H]3CCC[C@H]3CF | 6.453527 |
O(CC1=NC=C(O1)C2=CC=C(C=C2)F)C(C3(NC)CC3)=O | 6.297331 |
O(CC1=NC=C(O1)C2=CC=C(C=C2)F)C(C[N]3C(=CN=C3C)[N](=O)=O)=O | 6.766072 |
O(CC1=NC=C(O1)C2=CC=C(C=C2)F)C(=O)C3=CSC(=C3)C4CCCCC4 | 5.553651 |
O(CC1=NC=C(O1)C2=CC=C(C=C2)F)C(=O)C3=CC=C(O3)[S](=O)(=O)O | 5.65165 |
O(CC1=NC=C(O1)C2=CC=C(C=C2)F)C(=O)[C@H]3CSCN3[S](=O)(=O)CC4CCOC4 | 5.991523 |
O(CC1=NC=C(O1)C2=CC=C(C=C2)F)C(C4CN3CC(C)CC3CC4)=O | 7.242694 |
O(CC1=NC=C(O1)C2=CC=C(C=C2)F)C([C@@H]4C[C@H](NC3CNC3)C4)=O | 6.722776 |
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