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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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10
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Hydrogen bond donors
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6
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Rotatable bonds
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12
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Topological polar surface area
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194.99
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Molecular weight
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451.17
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XLogP
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0.82
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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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OCC(COc1ccc(cc1)CCCCN=C(NC(=O)c1nc(Cl)c(nc1N)N)N)O
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Isomeric SMILES
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OCC(COc1ccc(cc1)CCCCN=C(NC(=O)c1nc(Cl)c(nc1N)N)N)O
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InChI
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InChI=1S/C19H26ClN7O4/c20-15-17(22)26-16(21)14(25-15)18(30)27-19(23)24-8-2-1-3-11-4-6-13(7-5-11)31-10-12(29)9-28/h4-7,12,28-29H,1-3,8-10H2,(H4,21,22,26)(H3,23,24,27,30)
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InChI Key
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NTRKMGDUWYBLMS-UHFFFAOYSA-N
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