Comment: Tpl2 is a synonym of the human MAP3K8 (mitogen-activated protein kinase kinase kinase 8) gene.
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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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5
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Topological polar surface area
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86.52
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Molecular weight
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404.1
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XLogP
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3.42
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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#Cc1cnc2c(c1Nc1ccc(c(c1)Cl)F)cc(nc2)NCc1cccnc1
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Isomeric SMILES
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N#Cc1cnc2c(c1Nc1ccc(c(c1)Cl)F)cc(nc2)NCc1cccnc1
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InChI
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InChI=1S/C21H14ClFN6/c22-17-6-15(3-4-18(17)23)29-21-14(8-24)11-26-19-12-28-20(7-16(19)21)27-10-13-2-1-5-25-9-13/h1-7,9,11-12H,10H2,(H,26,29)(H,27,28)
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InChI Key
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NMEUKWOOQOHUNA-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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