Synonyms: PDE12-IN-1
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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6
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Hydrogen bond donors
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1
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Rotatable bonds
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6
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Topological polar surface area
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96.31
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Molecular weight
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616.48
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XLogP
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5.34
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No. Lipinski's rules broken
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2
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SMILES / InChI / InChIKey
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Canonical SMILES
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OC[C@@H]1[C@H](OCCN1C(=O)c1cc2c(cc1Br)nc(n2C)c1cn(c2c1ccc(c2)C#N)CC)c1ccc(cc1)F
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Isomeric SMILES
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CCn1cc(c2c1cc(cc2)C#N)c1nc2c(n1C)cc(c(c2)Br)C(=O)N1CCO[C@@H]([C@H]1CO)c1ccc(cc1)F
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InChI
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InChI=1S/C31H27BrFN5O3/c1-3-37-16-23(21-9-4-18(15-34)12-26(21)37)30-35-25-14-24(32)22(13-27(25)36(30)2)31(40)38-10-11-41-29(28(38)17-39)19-5-7-20(33)8-6-19/h4-9,12-14,16,28-29,39H,3,10-11,17H2,1-2H3/t28-,29-/m1/s1
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InChI Key
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YWMAQKQMUXYMAZ-FQLXRVMXSA-N
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