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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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3
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Rotatable bonds
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12
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Topological polar surface area
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123.68
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Molecular weight
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394.17
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XLogP
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2.02
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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(=CCOCP(=O)(CP(=O)(O)O)O)CCC=C(CCC=C(C)C)C
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Isomeric SMILES
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C/C(=C\COCP(=O)(CP(=O)(O)O)O)/CC/C=C(\CCC=C(C)C)/C
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InChI
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InChI=1S/C17H32O6P2/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-23-13-24(18,19)14-25(20,21)22/h7,9,11H,5-6,8,10,12-14H2,1-4H3,(H,18,19)(H2,20,21,22)/b16-9-,17-11+
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InChI Key
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NQSFGDNIHNVCHW-KKYJLSSQSA-N
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