
 MLS001207297

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    2.6775   -0.3438   -1.0715 O   0  0  0  0  0
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    5.0459   -1.0500    0.0244 N   0  0  0  0  0
    5.9422   -0.1130   -0.4598 C   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS001207297

>  <PubChem CID>
1725045

>  <Formula>
C17H12N2O4S2

>  <Molecular Weight>
372.413000

>  <IUPAC Name>
N-[(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)C(=O)NN2C(=O)C(=CC3=CC(=C(C=C3)O)O)SC2=S

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(=O)NN2C(=O)/C(=C/C3=CC(=C(C=C3)O)O)/SC2=S

>  <InChI Std. ID>
InChI=1S/C17H12N2O4S2/c20-12-7-6-10(8-13(12)21)9-14-16(23)19(17(24)25-14)18-15(22)11-4-2-1-3-5-11/h1-9,20-21H,(H,18,22)/b14-9-

>  <InChI Key>
GMRPUDKLBOTNPQ-ZROIWOOFSA-N

