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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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14
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Topological polar surface area
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154.66
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Molecular weight
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468.16
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XLogP
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1.91
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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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COCc1ccccc1CCC(C=CC1C(O)CC(=O)C1SCCCSCC(=O)O)O
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Isomeric SMILES
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COCc1ccccc1CC[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCSCC(=O)O)O
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InChI
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InChI=1S/C23H32O6S2/c1-29-14-17-6-3-2-5-16(17)7-8-18(24)9-10-19-20(25)13-21(26)23(19)31-12-4-11-30-15-22(27)28/h2-3,5-6,9-10,18-20,23-25H,4,7-8,11-15H2,1H3,(H,27,28)/b10-9+/t18-,19-,20+,23+/m0/s1
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InChI Key
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BVGVPUMSPSNRRQ-CNOJNPITSA-N
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