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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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3
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Hydrogen bond donors
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1
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Rotatable bonds
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9
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Topological polar surface area
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81.01
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Molecular weight
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428.17
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XLogP
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5.21
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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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OC(=O)COc1cccc2c1CCC=C2CCON=C(c1cccnc1)c1ccccc1
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Isomeric SMILES
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OC(=O)COc1cccc2c1CCC=C2CCO/N=C(/c1cccnc1)\c1ccccc1
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InChI
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InChI=1S/C26H24N2O4/c29-25(30)18-31-24-13-5-11-22-19(9-4-12-23(22)24)14-16-32-28-26(20-7-2-1-3-8-20)21-10-6-15-27-17-21/h1-3,5-11,13,15,17H,4,12,14,16,18H2,(H,29,30)/b28-26+
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InChI Key
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WBBLIRPKRKYMTD-BYCLXTJYSA-N
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