Synonyms: SB-216,641 | SB-216641
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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4
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Hydrogen bond donors
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1
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Rotatable bonds
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10
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Topological polar surface area
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89.72
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Molecular weight
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486.23
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XLogP
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5.15
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No. Lipinski's rules broken
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1
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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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COc1ccc(cc1OCCN(C)C)NC(=O)c1ccc(cc1)c1ccc(cc1C)c1noc(n1)C
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Isomeric SMILES
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COc1ccc(cc1OCCN(C)C)NC(=O)c1ccc(cc1)c1ccc(cc1C)c1noc(n1)C
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InChI
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InChI=1S/C28H30N4O4/c1-18-16-22(27-29-19(2)36-31-27)10-12-24(18)20-6-8-21(9-7-20)28(33)30-23-11-13-25(34-5)26(17-23)35-15-14-32(3)4/h6-13,16-17H,14-15H2,1-5H3,(H,30,33)
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InChI Key
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JRNUKVFYILMMLX-UHFFFAOYSA-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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