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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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2
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Hydrogen bond donors
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1
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Rotatable bonds
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8
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Topological polar surface area
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38.33
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Molecular weight
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313.2
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XLogP
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5.31
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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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COc1ccc2c(c1)c(CCNC(=O)C)cc(c2)CCC(C)C
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Isomeric SMILES
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COc1ccc2c(c1)c(CCNC(=O)C)cc(c2)CCC(C)C
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InChI
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InChI=1S/C20H27NO2/c1-14(2)5-6-16-11-17-7-8-19(23-4)13-20(17)18(12-16)9-10-21-15(3)22/h7-8,11-14H,5-6,9-10H2,1-4H3,(H,21,22)
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InChI Key
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DGWFQLYAVLGONI-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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