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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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1
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Rotatable bonds
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8
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Topological polar surface area
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89.71
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Molecular weight
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538.19
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XLogP
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4.7
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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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COc1cccc(c1OC)C1OC(CC(=O)N2CCC(CC2)CC(=O)O)c2n(c3c1cc(Cl)cc3)ccc2
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Isomeric SMILES
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COc1cccc(c1OC)[C@H]1O[C@H](CC(=O)N2CCC(CC2)CC(=O)O)c2n(c3c1cc(Cl)cc3)ccc2
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InChI
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InChI=1S/C29H31ClN2O6/c1-36-24-7-3-5-20(29(24)37-2)28-21-16-19(30)8-9-22(21)32-12-4-6-23(32)25(38-28)17-26(33)31-13-10-18(11-14-31)15-27(34)35/h3-9,12,16,18,25,28H,10-11,13-15,17H2,1-2H3,(H,34,35)/t25-,28-/m1/s1
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InChI Key
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MSSQOQPKGAMUSY-LEAFIULHSA-N
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