Synonyms: AF-DX 116 | AFDX116
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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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1
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Rotatable bonds
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7
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Topological polar surface area
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74.23
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Molecular weight
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421.25
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XLogP
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3.27
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No. Lipinski's rules broken
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0
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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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CCN(CC1CCCCN1CC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2)CC
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Isomeric SMILES
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CCN(CC1CCCCN1CC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2)CC
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InChI
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InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)
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InChI Key
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UBRKDAVQCKZSPO-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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