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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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3
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Rotatable bonds
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11
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Topological polar surface area
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109.98
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Molecular weight
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603.3
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XLogP
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7.29
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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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COc1ccc(c(c1)OC)n1c(nnc1n1cc(c2c1cccc2)CC)C(Cc1c[nH]c2c1cccc2)NC(=O)C1CCCN1
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Isomeric SMILES
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COc1ccc(c(c1)OC)n1c(nnc1n1cc(c2c1cccc2)CC)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCN1
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InChI
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InChI=1S/C35H37N7O3/c1-4-22-21-41(30-14-8-6-11-26(22)30)35-40-39-33(42(35)31-16-15-24(44-2)19-32(31)45-3)29(38-34(43)28-13-9-17-36-28)18-23-20-37-27-12-7-5-10-25(23)27/h5-8,10-12,14-16,19-21,28-29,36-37H,4,9,13,17-18H2,1-3H3,(H,38,43)/t28-,29+/m0/s1
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InChI Key
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YAWJYESYIAWFJX-URLMMPGGSA-N
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