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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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5
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Hydrogen bond donors
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4
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Rotatable bonds
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15
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Topological polar surface area
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97.99
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Molecular weight
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352.22
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XLogP
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2.73
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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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OCCCCCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O
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Isomeric SMILES
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OCCCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O
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InChI
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InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1
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InChI Key
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PTJFJXLGRSTECQ-PSPARDEHSA-N
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