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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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10
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Hydrogen bond donors
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5
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Rotatable bonds
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9
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Topological polar surface area
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162.49
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Molecular weight
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538.17
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XLogP
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2.71
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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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CNC(=O)C12CC2C(C(C1O)O)n1cnc2c1ncnc2NCc1cccc(c1C#CCCCC(=O)O)Cl
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Isomeric SMILES
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CNC(=O)[C@]12C[C@@H]2[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1cccc(c1C#CCCCC(=O)O)Cl
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InChI
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InChI=1S/C26H27ClN6O5/c1-28-25(38)26-10-16(26)20(21(36)22(26)37)33-13-32-19-23(30-12-31-24(19)33)29-11-14-6-5-8-17(27)15(14)7-3-2-4-9-18(34)35/h5-6,8,12-13,16,20-22,36-37H,2,4,9-11H2,1H3,(H,28,38)(H,34,35)(H,29,30,31)/t16-,20-,21+,22+,26+/m1/s1
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InChI Key
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CYQQUPOETXXUCK-CSTWGOEFSA-N
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