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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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11
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Topological polar surface area
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111.9
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Molecular weight
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422.27
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XLogP
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2.56
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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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CCCCC(CC(C=CC1C(O)CC(=O)C1CC(=O)C1CCC(CC1)C(=O)O)O)C
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Isomeric SMILES
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CCCC[C@@H](C[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)C1CCC(CC1)C(=O)O)O)C
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InChI
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InChI=1S/C24H38O6/c1-3-4-5-15(2)12-18(25)10-11-19-20(23(28)14-22(19)27)13-21(26)16-6-8-17(9-7-16)24(29)30/h10-11,15-20,22,25,27H,3-9,12-14H2,1-2H3,(H,29,30)/b11-10+/t15-,16?,17?,18+,19+,20+,22+/m0/s1
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InChI Key
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KWRRIFVHVJWXPU-HVCOQRSISA-N
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