Synonyms: PD-176252
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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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4
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Rotatable bonds
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13
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Topological polar surface area
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151.28
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Molecular weight
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584.27
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XLogP
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4.65
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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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COc1ccc(nc1)C1(CCCCC1)CNC(=O)C(Cc1c[nH]c2c1cccc2)(NC(=O)Nc1ccc(cc1)[N+](=O)[O-])C
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Isomeric SMILES
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COc1ccc(nc1)C1(CCCCC1)CNC(=O)[C@](Cc1c[nH]c2c1cccc2)(NC(=O)Nc1ccc(cc1)[N+](=O)[O-])C
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InChI
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InChI=1S/C32H36N6O5/c1-31(18-22-19-33-27-9-5-4-8-26(22)27,37-30(40)36-23-10-12-24(13-11-23)38(41)42)29(39)35-21-32(16-6-3-7-17-32)28-15-14-25(43-2)20-34-28/h4-5,8-15,19-20,33H,3,6-7,16-18,21H2,1-2H3,(H,35,39)(H2,36,37,40)/t31-/m0/s1
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InChI Key
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NNFUWNLENRUDHR-HKBQPEDESA-N
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