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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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11
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Topological polar surface area
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75.99
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Molecular weight
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512.11
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XLogP
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4.89
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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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OC(=O)CCCC=CCC1C2CCC(C1C=CC(COc1ccc(cc1)I)O)O2
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Isomeric SMILES
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OC(=O)CCC/C=C\C[C@H]1[C@@H]2CC[C@H]([C@@H]1/C=C/[C@H](COc1ccc(cc1)I)O)O2
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InChI
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InChI=1S/C23H29IO5/c24-16-7-10-18(11-8-16)28-15-17(25)9-12-20-19(21-13-14-22(20)29-21)5-3-1-2-4-6-23(26)27/h1,3,7-12,17,19-22,25H,2,4-6,13-15H2,(H,26,27)/b3-1-,12-9+/t17-,19-,20-,21+,22-/m1/s1
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InChI Key
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UYFMSCHBODMWON-HBHIRWTLSA-N
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