Synonyms: GW 0072
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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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1
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Rotatable bonds
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19
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Topological polar surface area
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103.22
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Molecular weight
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614.32
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XLogP
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8.56
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No. Lipinski's rules broken
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2
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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CCCCCCCC1SC(C(=O)N1CCCCc1ccc(cc1)C(=O)O)CC(=O)N(Cc1ccccc1)Cc1ccccc1
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Isomeric SMILES
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CCCCCCC[C@@H]1S[C@H](C(=O)N1CCCCc1ccc(cc1)C(=O)O)CC(=O)N(Cc1ccccc1)Cc1ccccc1
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InChI
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InChI=1S/C37H46N2O4S/c1-2-3-4-5-12-20-35-39(25-14-13-15-29-21-23-32(24-22-29)37(42)43)36(41)33(44-35)26-34(40)38(27-30-16-8-6-9-17-30)28-31-18-10-7-11-19-31/h6-11,16-19,21-24,33,35H,2-5,12-15,20,25-28H2,1H3,(H,42,43)/t33-,35-/m0/s1
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InChI Key
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GHJJBEKMPCOSRH-LRHLLKFHSA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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