Synonyms: U 0126 | U-0126
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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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4
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Rotatable bonds
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5
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Topological polar surface area
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202.26
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Molecular weight
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380.09
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XLogP
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1.67
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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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N#CC(=C(Sc1ccccc1N)N)C(=C(Sc1ccccc1N)N)C#N
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Isomeric SMILES
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N#C/C(=C(\Sc1ccccc1N)/N)/C(=C(/Sc1ccccc1N)\N)/C#N
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InChI
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InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2/b17-11+,18-12+
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InChI Key
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DVEXZJFMOKTQEZ-JYFOCSDGSA-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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