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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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6
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Hydrogen bond donors
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4
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Rotatable bonds
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12
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Topological polar surface area
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134.68
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Molecular weight
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448.21
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XLogP
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3.43
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No. Lipinski's rules broken
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1
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SMILES / InChI / InChIKey
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Canonical SMILES
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CC(=CCC(P(=O)(O)O)(P(=O)(O)O)CC=C(CCC=C(C)C)C)CCC=C(C)C
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Isomeric SMILES
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C/C(=C\CC(P(=O)(O)O)(P(=O)(O)O)C/C=C(/CCC=C(C)C)\C)/CCC=C(C)C
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InChI
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InChI=1S/C21H38O6P2/c1-17(2)9-7-11-19(5)13-15-21(28(22,23)24,29(25,26)27)16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3,(H2,22,23,24)(H2,25,26,27)/b19-13+,20-14+
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InChI Key
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SQERRIVHBWCION-IWGRKNQJSA-N
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