Synonyms: CysLT2cpd
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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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17
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Topological polar surface area
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131.39
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Molecular weight
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589.27
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XLogP
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6.21
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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)C1CCCC(C1)NC(=O)c1cc(ccc1OCCCc1ccc(cc1)OCCCCOc1ccccc1)C(=O)O
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Isomeric SMILES
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OC(=O)C1CCCC(C1)NC(=O)c1cc(ccc1OCCCc1ccc(cc1)OCCCCOc1ccccc1)C(=O)O
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InChI
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InChI=1S/C34H39NO8/c36-32(35-27-10-6-9-25(22-27)33(37)38)30-23-26(34(39)40)15-18-31(30)43-21-7-8-24-13-16-29(17-14-24)42-20-5-4-19-41-28-11-2-1-3-12-28/h1-3,11-18,23,25,27H,4-10,19-22H2,(H,35,36)(H,37,38)(H,39,40)
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InChI Key
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GKPAULTWHHPIHX-UHFFFAOYSA-N
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