Comment: [125I]-SD6 is a radio-labelled, non-selective melatonin receptor ligand.
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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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2
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Rotatable bonds
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6
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Topological polar surface area
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54.12
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Molecular weight
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358.02
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XLogP
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2.38
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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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COc1cc2c(CCNC(=O)CI)c[nH]c2cc1
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Isomeric SMILES
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COc1cc2c(CCNC(=O)C[125I])c[nH]c2cc1
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InChI
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InChI=1S/C13H15IN2O2/c1-18-10-2-3-12-11(6-10)9(8-16-12)4-5-15-13(17)7-14/h2-3,6,8,16H,4-5,7H2,1H3,(H,15,17)/i14-2
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InChI Key
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BCFPPJOYYKSYLA-XSBOKVBDSA-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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