Abbreviated name: HCM
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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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7
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Topological polar surface area
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65.4
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Molecular weight
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568.06
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XLogP
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3.31
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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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BrCCN1CCOC(C1)(O)c1ccc(cc1)c1ccc(cc1)C1(O)OCCN(C1)CCBr
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Isomeric SMILES
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BrCCN1CCOC(C1)(O)c1ccc(cc1)c1ccc(cc1)C1(O)OCCN(C1)CCBr
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InChI
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InChI=1S/C24H30Br2N2O4/c25-9-11-27-13-15-31-23(29,17-27)21-5-1-19(2-6-21)20-3-7-22(8-4-20)24(30)18-28(12-10-26)14-16-32-24/h1-8,29-30H,9-18H2
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InChI Key
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DEHLWSSPVQFNBM-UHFFFAOYSA-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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