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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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11
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Hydrogen bond donors
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5
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Rotatable bonds
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18
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Topological polar surface area
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199.67
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Molecular weight
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516.19
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XLogP
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0.63
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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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OC(CC(CC(=O)O)(O)C)CCCCOP(=O)(OP(=O)(OCC=C(CCC=C(C)C)C)O)O
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Isomeric SMILES
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OC(CC(CC(=O)O)(O)C)CCCCOP(=O)(OP(=O)(OC/C=C(/CCC=C(C)C)\C)O)O
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InChI
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InChI=1S/C20H38O11P2/c1-16(2)8-7-9-17(3)11-13-30-33(27,28)31-32(25,26)29-12-6-5-10-18(21)14-20(4,24)15-19(22)23/h8,11,18,21,24H,5-7,9-10,12-15H2,1-4H3,(H,22,23)(H,25,26)(H,27,28)/b17-11+
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InChI Key
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PMUQIJKCGIYWGT-GZTJUZNOSA-N
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