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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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1
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Hydrogen bond donors
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2
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Rotatable bonds
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11
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Topological polar surface area
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51.04
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Molecular weight
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302.24
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XLogP
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5.52
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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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CCCCCCCCCOc1ccc2c(c1)c(CCN)c[nH]2
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Isomeric SMILES
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CCCCCCCCCOc1ccc2c(c1)c(CCN)c[nH]2
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InChI
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InChI=1S/C19H30N2O/c1-2-3-4-5-6-7-8-13-22-17-9-10-19-18(14-17)16(11-12-20)15-21-19/h9-10,14-15,21H,2-8,11-13,20H2,1H3
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InChI Key
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YHSMSRREJYOGQJ-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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