Synonyms: BMS 614 | BMS-614
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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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5
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Topological polar surface area
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79.29
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Molecular weight
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448.18
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XLogP
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6.62
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No. Lipinski's rules broken
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1
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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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O=C(c1ccc2c(c1)C(=CCC2(C)C)c1cnc2c(c1)cccc2)Nc1ccc(cc1)C(=O)O
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Isomeric SMILES
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O=C(c1ccc2c(c1)C(=CCC2(C)C)c1cnc2c(c1)cccc2)Nc1ccc(cc1)C(=O)O
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InChI
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InChI=1S/C29H24N2O3/c1-29(2)14-13-23(21-15-19-5-3-4-6-26(19)30-17-21)24-16-20(9-12-25(24)29)27(32)31-22-10-7-18(8-11-22)28(33)34/h3-13,15-17H,14H2,1-2H3,(H,31,32)(H,33,34)
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InChI Key
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WGLMBRZXZDAQHP-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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