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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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2
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Rotatable bonds
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5
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Topological polar surface area
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54.02
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Molecular weight
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359.2
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XLogP
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4.76
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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(Nc1cccc2c1ccnc2)NC1CCc2c1ccc(c2)C(C)(C)C
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Isomeric SMILES
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O=C(Nc1c([3H])cc(c2c1ccnc2)[3H])N[C@@H]1CCc2c1ccc(c2)C(C)(C)C
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InChI
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InChI=1S/C23H25N3O/c1-23(2,3)17-8-9-18-15(13-17)7-10-21(18)26-22(27)25-20-6-4-5-16-14-24-12-11-19(16)20/h4-6,8-9,11-14,21H,7,10H2,1-3H3,(H2,25,26,27)/t21-/m1/s1/i5T,6T
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InChI Key
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VPSCJCQPUGKRNC-ZVVBTKFUSA-N
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