Comment: One of the two enantiomers found in the INN-assigned racemic compound butaclamol.
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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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1
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Rotatable bonds
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1
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Topological polar surface area
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23.47
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Molecular weight
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361.24
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XLogP
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4.84
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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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OC1(CCN2C(C1)c1cccc3c1C(C2)c1ccccc1CC3)C(C)(C)C
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Isomeric SMILES
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O[C@]1(CCN2[C@@H](C1)c1cccc3c1[C@@H](C2)c1ccccc1CC3)C(C)(C)C
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InChI
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InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m0/s1
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InChI Key
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ZZJYIKPMDIWRSN-HWBMXIPRSA-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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