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Thiols Fragments 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 |
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109002 | 91.11 | 7.96 | 4.28 | -2.16 | 4.01 | -2.69 | 5 | 1 | 1 |
|
182354 | 140.23 | 7.71 | 4.34 | -4.03 | 4.37 | -4.34 | 6 | 2 | 2 |
|
270865 | 140.23 | 6.47 | 4.10 | -1.16 | 4.44 | -4.50 | 7 | 3 | 3 |
|
451436 | 152.17 | 18.32 | 3.99 | 13.29 | 4.67 | -5.90 | 2 | 4 | 4 |
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451444 | 152.17 | 20.16 | 4.36 | -2.32 | 4.61 | -5.61 | 1 | 5 | 5 |
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528196 | 170.16 | 9.89 | 3.82 | 14.34 | 4.69 | -6.23 | 4 | 6 | 6 |
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89040 | 152.17 | 16.06 | 4.44 | -2.22 | 4.64 | -6.06 | 3 | 7 | 7 |
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