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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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15
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Hydrogen bond donors
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5
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Rotatable bonds
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24
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Topological polar surface area
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232.65
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Molecular weight
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722.31
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XLogP
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5.2
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No. Lipinski's rules broken
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3
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SMILES / InChI / InChIKey
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Canonical SMILES
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CCCCCCCCCCOC(=O)OC1C(O)C2(OC1(C(=O)O)C(O)(C(=O)O)C(O2)C(=O)O)CCC(=C)C(C(Cc1ccccc1)C)OC(=O)C
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Isomeric SMILES
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CCCCCCCCCCOC(=O)O[C@@H]1[C@@H](O)C2(OC1(C(=O)O)C(O)(C(=O)O)C(O2)C(=O)O)CCC(=C)[C@H]([C@@H](Cc1ccccc1)C)OC(=O)C
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InChI
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InChI=1S/C36H50O15/c1-5-6-7-8-9-10-11-15-20-47-33(45)49-28-27(38)34(50-29(30(39)40)35(46,31(41)42)36(28,51-34)32(43)44)19-18-22(2)26(48-24(4)37)23(3)21-25-16-13-12-14-17-25/h12-14,16-17,23,26-29,38,46H,2,5-11,15,18-21H2,1,3-4H3,(H,39,40)(H,41,42)(H,43,44)/t23-,26-,27-,28-,29?,34?,35?,36?/m1/s1
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InChI Key
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PDGYNYIQKDRVIT-JCIOCXPTSA-N
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