Synonyms: CRA-1000
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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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0
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Rotatable bonds
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7
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Topological polar surface area
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57.56
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Molecular weight
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476.24
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XLogP
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8.45
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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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CCN(c1ccc(cc1SC)C(C)C)c1nc(cc(n1)C)N1CCC(=CC1)c1cccc(c1)F
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Isomeric SMILES
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CCN(c1ccc(cc1SC)C(C)C)c1nc(cc(n1)C)N1CCC(=CC1)c1cccc(c1)F
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InChI
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InChI=1S/C28H33FN4S/c1-6-33(25-11-10-22(19(2)3)18-26(25)34-5)28-30-20(4)16-27(31-28)32-14-12-21(13-15-32)23-8-7-9-24(29)17-23/h7-12,16-19H,6,13-15H2,1-5H3
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InChI Key
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DDSMCPASYQDKFS-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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