Synonyms: JNJ-1930942
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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4
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Hydrogen bond donors
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2
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Rotatable bonds
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5
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Topological polar surface area
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86.28
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Molecular weight
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369.06
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XLogP
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2.72
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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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OCc1sc(nc1c1ccncc1)Nc1ccc(c(c1)C(F)(F)F)F
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Isomeric SMILES
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OCc1sc(nc1c1ccncc1)Nc1ccc(c(c1)C(F)(F)F)F
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InChI
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InChI=1S/C16H11F4N3OS/c17-12-2-1-10(7-11(12)16(18,19)20)22-15-23-14(13(8-24)25-15)9-3-5-21-6-4-9/h1-7,24H,8H2,(H,22,23)
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InChI Key
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JBSVHWCIKVSTTH-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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