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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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9
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Hydrogen bond donors
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4
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Rotatable bonds
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8
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Topological polar surface area
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143.65
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Molecular weight
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428.18
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XLogP
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1.47
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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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CCNC(=O)C1OC(C(C1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)OC
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Isomeric SMILES
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CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)OC
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InChI
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InChI=1S/C20H24N6O5/c1-3-21-19(29)16-14(27)15(28)20(31-16)26-10-25-13-17(23-9-24-18(13)26)22-8-11-4-6-12(30-2)7-5-11/h4-7,9-10,14-16,20,27-28H,3,8H2,1-2H3,(H,21,29)(H,22,23,24)/t14-,15+,16-,20+/m0/s1
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InChI Key
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BNXGNSTUSRFBCI-KSVNGYGVSA-N
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