Synonyms: PSB 0739
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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11
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Hydrogen bond donors
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3
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Rotatable bonds
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8
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Topological polar surface area
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187.72
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Molecular weight
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609.03
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XLogP
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4.48
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No. Lipinski's rules broken
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1
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SMILES / InChI / InChIKey
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Canonical SMILES
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[Na]OS(=O)(=O)c1cc(ccc1Nc1ccccc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O[Na]
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Isomeric SMILES
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[Na]OS(=O)(=O)c1cc(ccc1Nc1ccccc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O[Na]
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InChI
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InChI=1S/C26H19N3O8S2.2Na/c27-24-21(39(35,36)37)13-19(22-23(24)26(31)17-9-5-4-8-16(17)25(22)30)29-15-10-11-18(20(12-15)38(32,33)34)28-14-6-2-1-3-7-14;;/h1-13,28-29H,27H2,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2
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InChI Key
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QBLLYXXXOJUNCV-UHFFFAOYSA-L
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