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Thiols Formal Charge 2
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| Molecule | Cat_No | Molecular_Weight | druglike | XScore-agonist pKd | Autodock-agonist kcal/mol | XScore-antagonist pKd | Autodock-antagonist kcal/mol | druglike_Rank | Index agonist | Index antagonist |
|
R238139 | 136.26 | 3.88 | 4.56 | -4.03 | 4.57 | -5.10 | 1 | 1 | 1 |
|
R305898 | 285.45 | -1.22 | 5.52 | -6.50 | 5.68 | -7.51 | 3 | 2 | 2 |
|
R356697 | 361.55 | -4.41 | 5.77 | -7.79 | 6.43 | -9.75 | 4 | 3 | 3 |
|
R587303 | 367.51 | 0.37 | 5.90 | -7.76 | 6.29 | -8.70 | 2 | 4 | 4 |
|
R781436 | 314.45 | -7.91 | 5.79 | -1.83 | 6.42 | -2.77 | 5 | 5 | 5 |
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R957496 | 353.40 | -18.69 | 5.81 | -7.73 | 6.19 | -7.94 | 6 | 6 | 6 |
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