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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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12
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Topological polar surface area
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77.76
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Molecular weight
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410.22
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XLogP
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4.59
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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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C=CCC1(CCC1)C(CC=CC1C(O)CC(C1CC=CCCCC(=O)O)Cl)O
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Isomeric SMILES
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C=CCC1(CCC1)[C@H](C/C=C/[C@H]1[C@H](O)C[C@H]([C@@H]1C/C=C\CCCC(=O)O)Cl)O
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InChI
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InChI=1S/C23H35ClO4/c1-2-13-23(14-8-15-23)21(26)11-7-10-18-17(19(24)16-20(18)25)9-5-3-4-6-12-22(27)28/h2-3,5,7,10,17-21,25-26H,1,4,6,8-9,11-16H2,(H,27,28)/b5-3-,10-7+/t17-,18-,19-,20-,21+/m1/s1
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InChI Key
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XXTBGKDWFYXGDZ-KJCKJCAZSA-N
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