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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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2
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Hydrogen bond donors
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0
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Rotatable bonds
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3
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Topological polar surface area
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70.15
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Molecular weight
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333.11
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XLogP
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4.15
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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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COc1ccc(cc1)c1cc2onc(c2c(=O)n1C)c1ccncc1
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Isomeric SMILES
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COc1ccc(cc1)c1cc2onc(c2c(=O)n1C)c1ccncc1
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InChI
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InChI=1S/C19H15N3O3/c1-22-15(12-3-5-14(24-2)6-4-12)11-16-17(19(22)23)18(21-25-16)13-7-9-20-10-8-13/h3-11H,1-2H3
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InChI Key
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PDWYBOZNEVALOV-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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