Synonyms: GI-262570X
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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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2
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Rotatable bonds
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12
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Topological polar surface area
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101.66
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Molecular weight
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546.22
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XLogP
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7.13
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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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OC(=O)C(Nc1ccccc1C(=O)c1ccccc1)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1
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Isomeric SMILES
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OC(=O)[C@@H](Nc1ccccc1C(=O)c1ccccc1)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1
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InChI
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InChI=1S/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)/t31-/m0/s1
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InChI Key
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ZZCHHVUQYRMYLW-HKBQPEDESA-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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