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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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3
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Rotatable bonds
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12
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Topological polar surface area
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96.24
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Molecular weight
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577.21
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XLogP
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8.18
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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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Clc1ccc(cc1)CNC(=O)C(Nc1nc(NCc2cccc(c2)Cl)nc(c1)n1ccnc1)CC1CCCCC1
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Isomeric SMILES
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Clc1ccc(cc1)CNC(=O)C(Nc1nc(NCc2cccc(c2)Cl)nc(c1)n1ccnc1)CC1CCCCC1
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InChI
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InChI=1S/C30H33Cl2N7O/c31-24-11-9-22(10-12-24)18-34-29(40)26(16-21-5-2-1-3-6-21)36-27-17-28(39-14-13-33-20-39)38-30(37-27)35-19-23-7-4-8-25(32)15-23/h4,7-15,17,20-21,26H,1-3,5-6,16,18-19H2,(H,34,40)(H2,35,36,37,38)
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InChI Key
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HIENPNTVAACRGD-UHFFFAOYSA-N
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