Table 2.
The predicted lead compounds for SARS-CoV-2 3CLpro.
| ID | SMILES | Probability |
|---|---|---|
| Z56899184 | O=[N+]([O-])c1cccc(SSc2cccc([N+](=O)[O-])c2)c1 | 0.969 |
| Z229622170 | N#Cc1cccc(CN2C(=O)C(=O)c3cccc(Br)c32)c1 | 0.947 |
| Z57728899 | COc1ccc(CN2C(=O)C(=O)c3cc(Br)ccc32)cc1 | 0.918 |
| Z90667629 | [Na+].[O-][n+]1ccccc1[S-] | 0.863 |
| Z1238998507 | N#Cc1cc([N+](=O)[O-])ccc1Oc1cncc(Cl)c1 | 0.782 |
| Z56833036 | O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)N1CCOCC1 | 0.724 |
| Z57013003 | COc1ccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)cc1 | 0.711 |
| Z1245218850 | N#CCc1cccc(C(=O)Oc2cncc(Cl)c2)c1 | 0.697 |
| Z56785091 | c1nc(SSc2nc[nH]n2)n[nH]1 | 0.682 |
| Z1776036493 | Cc1cc(Br)cc2c1N(CCBr)C(=O)C2=O | 0.676 |