
 MLS000685650

 35 37  0  0  0  0  0  0  0  0999 V2000
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    2.9470    2.2810   -0.7525 C   0  0  0  0  0
    3.6958    1.1569   -0.3751 C   0  0  0  0  0
    5.0905    1.2111   -0.5144 C   0  0  0  0  0
    5.7054    2.3125   -1.1167 C   0  0  0  0  0
    3.0214    0.0508    0.2179 N   0  0  0  0  0
    3.6335   -1.2039   -0.0438 N   0  0  0  0  0
    3.6478   -1.6962   -1.3387 C   0  0  0  0  0
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    8.1039   -6.3282   -4.6007 O   0  0  0  0  0
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    4.0223   -2.0426    0.9824 C   0  0  0  0  0
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    6.8688   -4.0871   -3.9307 H   0  0  0  0  0
    4.8562   -8.2269   -2.0544 H   0  0  0  0  0
    3.8437   -6.0497   -1.5636 H   0  0  0  0  0
    6.4516   -9.3156   -3.1986 H   0  0  0  0  0
    8.3682   -5.4414   -4.8884 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000685650

>  <PubChem CID>
1630995

>  <Formula>
C16H12N2O3S2

>  <Molecular Weight>
344.403000

>  <IUPAC Name>
(5Z)-3-anilino-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C16H12N2O3S2/c19-12-7-6-10(8-13(12)20)9-14-15(21)18(16(22)23-14)17-11-4-2-1-3-5-11/h1-9,17,19-20H/b14-9-

>  <InChI Key>
ATKORQIIELSXJL-ZROIWOOFSA-N

