Synonyms: I-RTX
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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7
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Hydrogen bond donors
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2
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Rotatable bonds
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9
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Topological polar surface area
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120.75
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Molecular weight
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754.16
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XLogP
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3.92
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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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COc1cc(CC(=O)OCC2=CC3C4OC5(OC3(C3C(C2)(O)C(=O)C(=C3)C)C(CC4(O5)C(=C)C)C)Cc2ccccc2)cc(c1O)I
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Isomeric SMILES
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COc1cc(CC(=O)OCC2=C[C@H]3[C@H]4O[C@]5(O[C@]3([C@H]3[C@@](C2)(O)C(=O)C(=C3)C)[C@@H](C[C@@]4(O5)C(=C)C)C)Cc2ccccc2)cc(c1O)I
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InChI
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InChI=1S/C37H39IO9/c1-20(2)35-16-22(4)37-26(33(35)45-36(46-35,47-37)18-23-9-7-6-8-10-23)12-25(17-34(42)29(37)11-21(3)32(34)41)19-44-30(39)15-24-13-27(38)31(40)28(14-24)43-5/h6-14,22,26,29,33,40,42H,1,15-19H2,2-5H3/t22-,26+,29-,33-,34-,35-,36-,37-/m1/s1
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InChI Key
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TZUJORCXGLGWDV-DZBJMWFRSA-N
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