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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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13
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Topological polar surface area
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129.36
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Molecular weight
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436.19
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XLogP
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1.66
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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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COCc1cccc(c1)CC(C=CC1C(O)CC(=O)C1CCSCCCC(=O)O)O
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Isomeric SMILES
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COCc1cccc(c1)C[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCSCCCC(=O)O)O
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InChI
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InChI=1S/C23H32O6S/c1-29-15-17-5-2-4-16(12-17)13-18(24)7-8-19-20(22(26)14-21(19)25)9-11-30-10-3-6-23(27)28/h2,4-5,7-8,12,18-21,24-25H,3,6,9-11,13-15H2,1H3,(H,27,28)/b8-7+/t18-,19-,20-,21-/m1/s1
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InChI Key
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ORSJUPRAHPZYRL-XHTUOEPPSA-N
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