Synonyms: PF 4840154 | PF4840154
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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8
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Hydrogen bond donors
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2
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Rotatable bonds
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10
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Topological polar surface area
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82.62
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Molecular weight
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466.31
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XLogP
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3.97
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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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CC(CNc1nc(ncc1C(=O)NCc1ccccc1)N1CCN(CC1)CC1CCCOC1)C
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Isomeric SMILES
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CC(CNc1nc(ncc1C(=O)NCc1ccccc1)N1CCN(CC1)CC1CCCOC1)C
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InChI
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InChI=1S/C26H38N6O2/c1-20(2)15-27-24-23(25(33)28-16-21-7-4-3-5-8-21)17-29-26(30-24)32-12-10-31(11-13-32)18-22-9-6-14-34-19-22/h3-5,7-8,17,20,22H,6,9-16,18-19H2,1-2H3,(H,28,33)(H,27,29,30)
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InChI Key
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PPANZCQXFYBGHN-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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