Synonyms: PD 164333 | PD-164333
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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5
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Hydrogen bond donors
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3
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Rotatable bonds
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18
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Topological polar surface area
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159.08
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Molecular weight
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823.15
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XLogP
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6.46
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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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COc1ccc(cc1)C(=O)C(=C(c1ccc2c(c1)OCO2)C(=O)O)Cc1cc(OCCCC(=O)NCCc2ccc(c(c2)I)O)c(c(c1)OC)OC
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Isomeric SMILES
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COc1ccc(cc1)C(=O)/C(=C(/c1ccc2c(c1)OCO2)\C(=O)O)/Cc1cc(OCCCC(=O)NCCc2ccc(c(c2)I)O)c(c(c1)OC)OC
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InChI
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InChI=1S/C39H38INO11/c1-47-27-10-7-25(8-11-27)37(44)28(36(39(45)46)26-9-13-31-32(21-26)52-22-51-31)17-24-19-33(48-2)38(49-3)34(20-24)50-16-4-5-35(43)41-15-14-23-6-12-30(42)29(40)18-23/h6-13,18-21,42H,4-5,14-17,22H2,1-3H3,(H,41,43)(H,45,46)/b36-28-
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InChI Key
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LKWYYULZSFFLFK-DKJXEYTPSA-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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