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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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66.76
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Molecular weight
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386.23
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XLogP
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5.1
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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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CCCCCC(C=CC1CC2OC(C1CC=CCCCC(=O)O)C2(F)F)O
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Isomeric SMILES
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CCCCC[C@@H](/C=C/[C@H]1C[C@@H]2O[C@H]([C@@H]1C/C=C\CCCC(=O)O)C2(F)F)O
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InChI
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InChI=1S/C21H32F2O4/c1-2-3-6-9-16(24)13-12-15-14-18-21(22,23)20(27-18)17(15)10-7-4-5-8-11-19(25)26/h4,7,12-13,15-18,20,24H,2-3,5-6,8-11,14H2,1H3,(H,25,26)/b7-4-,13-12+/t15-,16-,17+,18-,20+/m0/s1
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InChI Key
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CIYZUODQUHAGKZ-SCVXEUJASA-N
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