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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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7
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Hydrogen bond donors
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1
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Rotatable bonds
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4
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Topological polar surface area
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100.55
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Molecular weight
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411.18
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XLogP
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4.26
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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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Cc1nc(C)c2c(n1)N(Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)C(=O)CC2
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Isomeric SMILES
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Cc1nc(C)c2c(n1)N(Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)C(=O)CC2
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InChI
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InChI=1S/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29)
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InChI Key
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ADXGNEYLLLSOAR-UHFFFAOYSA-N
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