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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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5
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Hydrogen bond donors
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3
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Rotatable bonds
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10
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Topological polar surface area
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91.98
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Molecular weight
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396.18
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XLogP
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2.97
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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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NC(=NCCCc1[nH]cnc1)NCCC(c1ccccn1)c1ccc(cc1)Cl
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Isomeric SMILES
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NC(=NCCCc1[nH]cnc1)NCCC(c1ccccn1)c1ccc(cc1)Cl
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InChI
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InChI=1S/C21H25ClN6/c22-17-8-6-16(7-9-17)19(20-5-1-2-11-25-20)10-13-27-21(23)26-12-3-4-18-14-24-15-28-18/h1-2,5-9,11,14-15,19H,3-4,10,12-13H2,(H,24,28)(H3,23,26,27)
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InChI Key
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ZOROCGHIPADEFK-UHFFFAOYSA-N
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