Synonyms: SKF 104353
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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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3
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Rotatable bonds
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16
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Topological polar surface area
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120.13
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Molecular weight
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458.21
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XLogP
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6.64
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No. Lipinski's rules broken
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2
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SMILES / InChI / InChIKey
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Canonical SMILES
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OC(=O)CCSC(c1ccccc1CCCCCCCCc1ccccc1)C(C(=O)O)O
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Isomeric SMILES
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OC(=O)CCS[C@H](c1ccccc1CCCCCCCCc1ccccc1)[C@H](C(=O)O)O
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InChI
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InChI=1S/C26H34O5S/c27-23(28)18-19-32-25(24(29)26(30)31)22-17-11-10-16-21(22)15-9-4-2-1-3-6-12-20-13-7-5-8-14-20/h5,7-8,10-11,13-14,16-17,24-25,29H,1-4,6,9,12,15,18-19H2,(H,27,28)(H,30,31)/t24-,25-/m1/s1
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InChI Key
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PZIFPMYXXCAOCC-JWQCQUIFSA-N
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