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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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5
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Hydrogen bond donors
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4
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Rotatable bonds
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13
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Topological polar surface area
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107.22
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Molecular weight
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428.2
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XLogP
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3.83
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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(COc1cccc(c1)Cl)CCC1C(O)CC(C1CCCCCCC(=O)O)O
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Isomeric SMILES
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O[C@@H](COc1cccc(c1)Cl)CC[C@H]1[C@H](O)C[C@@H]([C@@H]1CCCCCCC(=O)O)O
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InChI
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InChI=1S/C22H33ClO6/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h5-7,12,16,18-21,24-26H,1-4,8-11,13-14H2,(H,27,28)/t16-,18-,19-,20+,21-/m1/s1
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InChI Key
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XECZBZWECQIBDA-LELZANKISA-N
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