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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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3
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Hydrogen bond donors
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2
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Rotatable bonds
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17
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Topological polar surface area
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49.33
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Molecular weight
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361.3
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XLogP
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8.69
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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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CCCCCC=CCC=CCC=CCC=CCCCCNC(C(=O)O)C
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Isomeric SMILES
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CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCN[C@@H](C(=O)O)C
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InChI
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InChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22(2)23(25)26/h7-8,10-11,13-14,16-17,22,24H,3-6,9,12,15,18-21H2,1-2H3,(H,25,26)/b8-7-,11-10-,14-13-,17-16-/t22-/m1/s1
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InChI Key
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ZMBYGVKXTACGHR-FQPARAGTSA-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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