
 CHEMBL223140

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.7644   -0.1050    0.0407 C   0  0  0  0  0
    2.2819   -0.1313   -0.1243 C   0  0  0  0  0
    2.6989   -1.2839   -1.0209 C   0  0  0  0  0
    2.4830   -2.4750   -0.8436 O   0  0  0  0  0
    3.4069   -0.7985   -2.1928 C   0  0  0  0  0
    3.3328    0.5195   -2.0369 C   0  0  0  0  0
    2.6662    1.0206   -0.9222 O   0  0  0  0  0
    3.9349    1.4190   -3.0393 C   0  0  0  0  0
    4.5278    1.0774   -4.0466 O   0  0  0  0  0
    3.7589    2.7128   -2.7251 O   0  0  0  0  0
    3.0004   -0.1327    1.2113 C   0  0  0  0  0
    3.2773   -1.2519    1.9803 C   0  0  0  0  0
    4.0919   -0.8831    3.4376 S   0  0  0  0  0
    4.0769    0.7864    3.0862 C   0  0  0  0  0
    3.4680    1.0533    1.8808 C   0  0  0  0  0
    0.2610   -0.1049   -0.9332 H   0  0  0  0  0
    0.4432    0.8047    0.5612 H   0  0  0  0  0
    0.4027   -0.9702    0.6072 H   0  0  0  0  0
    3.8527   -1.3920   -2.9681 H   0  0  0  0  0
    4.1960    3.2023   -3.4517 H   0  0  0  0  0
    3.0432   -2.2859    1.7578 H   0  0  0  0  0
    4.5126    1.4932    3.7792 H   0  0  0  0  0
    3.3597    2.0588    1.4887 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5 19  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 20  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 22  1  0  0  0
 15 23  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL223140

>  <PubChem CID>
11183678

>  <Formula>
C10H8O4S

>  <Molecular Weight>
224.230000

>  <IUPAC Name>
5-methyl-4-oxo-5-thiophen-3-ylfuran-2-carboxylic acid

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(C(=O)C=C(O1)C(=O)O)C2=CSC=C2

>  <Isomeric SMILES>
CC1(C(=O)C=C(O1)C(=O)O)C2=CSC=C2

>  <InChI Std. ID>
InChI=1S/C10H8O4S/c1-10(6-2-3-15-5-6)8(11)4-7(14-10)9(12)13/h2-5H,1H3,(H,12,13)

>  <InChI Key>
GRUPRIDVEUNNIP-UHFFFAOYSA-N

