Synonyms: AGN-211334 | AGN211334
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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6
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Hydrogen bond donors
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2
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Rotatable bonds
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15
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Topological polar surface area
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102.69
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Molecular weight
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555.31
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XLogP
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5.83
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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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CCNC(=O)COc1ccc(cc1CC1C2CCC(C1c1occ(n1)C(=O)NCCCCC1CCCCC1)O2)F
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Isomeric SMILES
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CCNC(=O)COc1ccc(cc1C[C@H]1[C@@H]2CC[C@H]([C@H]1c1occ(n1)C(=O)NCCCCC1CCCCC1)O2)F
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InChI
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InChI=1S/C31H42FN3O5/c1-2-33-28(36)19-38-25-12-11-22(32)16-21(25)17-23-26-13-14-27(40-26)29(23)31-35-24(18-39-31)30(37)34-15-7-6-10-20-8-4-3-5-9-20/h11-12,16,18,20,23,26-27,29H,2-10,13-15,17,19H2,1H3,(H,33,36)(H,34,37)/t23-,26-,27+,29-/m0/s1
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InChI Key
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FPMMMZJJCYYVIK-QIBGPLTASA-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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