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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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2
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Rotatable bonds
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12
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Topological polar surface area
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79.9
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Molecular weight
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416.26
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XLogP
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5.5
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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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CC(=CCCC(CCCc1cocc1)(O)C)CCCC(C=C1OC(=O)C(=C1O)C)C
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Isomeric SMILES
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C/C(=C\CCC(CCCc1cocc1)(O)C)/CCC[C@@H](/C=C/1\OC(=O)C(=C1O)C)C
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InChI
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InChI=1S/C25H36O5/c1-18(8-5-9-19(2)16-22-23(26)20(3)24(27)30-22)10-6-13-25(4,28)14-7-11-21-12-15-29-17-21/h10,12,15-17,19,26,28H,5-9,11,13-14H2,1-4H3/b18-10+,22-16-/t19-,25?/m0/s1
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InChI Key
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QFBUNOKEKXMSCV-UYYPKTQPSA-N
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