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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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3
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Rotatable bonds
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8
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Topological polar surface area
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78.94
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Molecular weight
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413.15
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XLogP
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3.99
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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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O=C(C1CC1)Nc1cccc(c1)Nc1ncnc(c1)Nc1cccc(c1)C(F)(F)F
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Isomeric SMILES
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O=C(C1CC1)Nc1cccc(c1)Nc1ncnc(c1)Nc1cccc(c1)C(F)(F)F
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InChI
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InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(9-14)27-18-11-19(26-12-25-18)28-16-5-2-6-17(10-16)29-20(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,29,30)(H2,25,26,27,28)
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InChI Key
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YOHYSYJDKVYCJI-UHFFFAOYSA-N
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