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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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6
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Topological polar surface area
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39.26
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Molecular weight
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346.2
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XLogP
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4.46
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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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Oc1ccc2c(c1)c(CCCCN1CCC(=CC1)c1ccccc1)c[nH]2
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Isomeric SMILES
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Oc1ccc2c(c1)c(CCCCN1CCC(=CC1)c1ccccc1)c[nH]2
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InChI
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InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2
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InChI Key
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HGEYJZMMUGWEOT-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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