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Thiols Fragments Formal Charge 1
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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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R379352 | 157.26 | 0.04 | 5.12 | -3.46 | 5.12 | -4.81 | 11 | 1 | 1 |
|
S302953 | 132.25 | 6.37 | 4.65 | -4.36 | 4.71 | -4.57 | 2 | 2 | 2 |
|
S357634 | 137.25 | 3.52 | 3.83 | -4.67 | 4.17 | -4.88 | 7 | 3 | 3 |
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S369489 | 157.26 | 2.64 | 5.18 | -4.15 | 5.36 | -5.01 | 9 | 4 | 4 |
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S454591 | 160.30 | 3.59 | 4.73 | -4.68 | 4.82 | -5.56 | 6 | 5 | 5 |
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122920 | 78.16 | 4.85 | 3.78 | -3.75 | 3.94 | -3.75 | 3 | 6 | 6 |
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17278 | 106.21 | 3.52 | 3.80 | -3.53 | 3.94 | -3.84 | 7 | 7 | 7 |
|
31770 | 134.26 | 3.87 | 4.56 | -3.63 | 4.60 | -4.46 | 5 | 8 | 8 |
|
392146 | 145.23 | 2.14 | 4.27 | -4.13 | 4.29 | -4.70 | 10 | 9 | 9 |
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B89507 | 134.26 | 4.69 | 4.47 | -4.59 | 4.41 | -5.40 | 12 | 10 | 10 |
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L8397 | 134.26 | 6.58 | 4.44 | -4.70 | 4.63 | -4.85 | 4 | 11 | 11 |
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