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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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14
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Hydrogen bond donors
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7
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Rotatable bonds
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8
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Topological polar surface area
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284.57
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Molecular weight
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493.99
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XLogP
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-4.61
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No. Lipinski's rules broken
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2
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SMILES / InChI / InChIKey
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Canonical SMILES
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OC1C(n2ccc(=O)[nH]c2=O)C2C(C1O)(C2)COP(=O)(OP(=O)(OP(=O)(O)O)O)O
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Isomeric SMILES
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OC1C(n2ccc(=O)[nH]c2=O)C2C(C1O)(C2)COP(=O)(OP(=O)(OP(=O)(O)O)O)O
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InChI
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InChI=1S/C11H17N2O14P3/c14-6-1-2-13(10(17)12-6)7-5-3-11(5,9(16)8(7)15)4-25-29(21,22)27-30(23,24)26-28(18,19)20/h1-2,5,7-9,15-16H,3-4H2,(H,21,22)(H,23,24)(H,12,14,17)(H2,18,19,20)
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InChI Key
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XWFVJTIKQWQNID-UHFFFAOYSA-N
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