Comment: The position of the radiolabelled hydrogen is unknown.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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7
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Hydrogen bond donors
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4
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Rotatable bonds
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21
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Topological polar surface area
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149.23
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Molecular weight
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480.24
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XLogP
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5.22
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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=CC=CC=CC(C(CCCC(=O)O)O)SC[CH]C(=O)NCC(=O)O
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Isomeric SMILES
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CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[CH]C(=O)NCC(=O)O
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InChI
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InChI=1S/C25H38NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(27)15-14-17-24(29)30)33-19-18-23(28)26-20-25(31)32/h6-7,9-13,16,18,21-22,27H,2-5,8,14-15,17,19-20H2,1H3,(H,26,28)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t21-,22+/m0/s1
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InChI Key
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REQYIPCNJGLJSE-FSKXFZJASA-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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