Synonyms: Ro468443
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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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3
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Rotatable bonds
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13
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Topological polar surface area
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157.71
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Molecular weight
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609.21
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XLogP
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5.3
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No. Lipinski's rules broken
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2
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SMILES / InChI / InChIKey
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Canonical SMILES
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OCC(COc1nc(nc(c1Oc1ccccc1OC)NS(=O)(=O)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)OC)O
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Isomeric SMILES
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OC[C@H](COc1nc(nc(c1Oc1ccccc1OC)NS(=O)(=O)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)OC)O
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InChI
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InChI=1S/C31H35N3O8S/c1-31(2,3)21-12-16-24(17-13-21)43(37,38)34-29-27(42-26-9-7-6-8-25(26)40-5)30(41-19-22(36)18-35)33-28(32-29)20-10-14-23(39-4)15-11-20/h6-17,22,35-36H,18-19H2,1-5H3,(H,32,33,34)/t22-/m1/s1
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InChI Key
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DRIHNVYRUGBDHI-JOCHJYFZSA-N
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