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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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2
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Rotatable bonds
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10
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Topological polar surface area
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92.15
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Molecular weight
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588.3
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XLogP
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5.67
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No. Lipinski's rules broken
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1
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SMILES / InChI / InChIKey
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Canonical SMILES
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O=C(C1NCc2c(C1)cccc2)NC(C(=O)N1CCC(CC1)(Cn1cncn1)C1CCCCC1)Cc1ccc(cc1)Cl
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Isomeric SMILES
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O=C([C@@H]1NCc2c(C1)cccc2)N[C@@H](C(=O)N1CCC(CC1)(Cn1cncn1)C1CCCCC1)Cc1ccc(cc1)Cl
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InChI
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InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/t29-,30-/m1/s1
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InChI Key
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HLCHESOMJVGDSJ-LOYHVIPDSA-N
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