
 MLS000779148

 33 36  0  0  0  0  0  0  0  0999 V2000
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    4.6394   -6.3159   -2.1293 S   0  0  0  0  0
    4.5162   -4.5977   -1.6873 C   0  0  0  0  0
    5.4015   -4.0255   -0.9493 N   0  0  0  0  0
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    6.1183   -2.0205   -0.1235 O   0  0  0  0  0
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    2.8121    1.6178   -0.4588 H   0  0  0  0  0
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    2.1538   -1.0917   -2.5519 H   0  0  0  0  0
    1.8040   -4.5860   -3.5682 H   0  0  0  0  0
    2.7781   -7.0165   -3.6595 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000779148

>  <PubChem CID>
1958984

>  <Formula>
C16H9N3O4S

>  <Molecular Weight>
339.325000

>  <IUPAC Name>
(6E)-6-[(6-hydroxy-4-oxochromen-3-yl)methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC2=C(C=C1O)C(=O)C(=CO2)C=C3C(=N)N4C=CSC4=NC3=O

>  <Isomeric SMILES>
C1=CC2=C(C=C1O)C(=O)C(=CO2)/C=C/3\C(=N)N4C=CSC4=NC3=O

>  <InChI Std. ID>
InChI=1S/C16H9N3O4S/c17-14-11(15(22)18-16-19(14)3-4-24-16)5-8-7-23-12-2-1-9(20)6-10(12)13(8)21/h1-7,17,20H/b11-5+,17-14?

>  <InChI Key>
FNEJQEBATASNNC-UTVFFRKMSA-N

