Synonyms: (S)-PIA
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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8
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Hydrogen bond donors
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4
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Rotatable bonds
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6
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Topological polar surface area
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125.55
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Molecular weight
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385.18
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XLogP
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1.37
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No. Lipinski's rules broken
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0
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SMILES / InChI / InChIKey
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Canonical SMILES
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OCC1OC(C(C1O)O)n1cnc2c1ncnc2NC(Cc1ccccc1)C
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Isomeric SMILES
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OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N[C@H](Cc1ccccc1)C
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InChI
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InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/t11-,13+,15+,16+,19+/m0/s1
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InChI Key
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RIRGCFBBHQEQQH-KFAHYOAQSA-N
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