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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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4
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Hydrogen bond donors
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3
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Rotatable bonds
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14
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Topological polar surface area
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77.76
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Molecular weight
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336.23
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XLogP
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4.5
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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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CCCCCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O
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Isomeric SMILES
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CCCCC/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/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7-,9-6-,14-10+,15-11+/t18-,19-/m1/s1
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InChI Key
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VNYSSYRCGWBHLG-GEWAPNICSA-N
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