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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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8
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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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134.63
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Molecular weight
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548.19
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XLogP
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1.66
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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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COc1cccc(c1OC)C1OC(CC(=O)NCCC(=O)O)C(=O)N(c2c1cc(Cl)cc2)CC(CO)(C)C
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Isomeric SMILES
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COc1cccc(c1OC)[C@H]1O[C@H](CC(=O)NCCC(=O)O)C(=O)N(c2c1cc(Cl)cc2)CC(CO)(C)C
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InChI
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InChI=1S/C27H33ClN2O8/c1-27(2,15-31)14-30-19-9-8-16(28)12-18(19)24(17-6-5-7-20(36-3)25(17)37-4)38-21(26(30)35)13-22(32)29-11-10-23(33)34/h5-9,12,21,24,31H,10-11,13-15H2,1-4H3,(H,29,32)(H,33,34)/t21-,24-/m1/s1
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InChI Key
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PILXQRRCKWZQCO-ZJSXRUAMSA-N
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