
 CHEMBL375534

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.6832   -0.1136   -0.0727 C   0  0  0  0  0
    2.2009    0.0063   -0.1441 C   0  0  0  0  0
    2.8046   -1.1867   -0.8632 C   0  0  0  0  0
    2.7576   -2.3579   -0.5157 O   0  0  0  0  0
    3.4788   -0.7585   -2.0772 C   0  0  0  0  0
    3.2761    0.5567   -2.0617 C   0  0  0  0  0
    2.5438    1.1082   -1.0111 O   0  0  0  0  0
    3.8278    1.4034   -3.1358 C   0  0  0  0  0
    4.4306    1.0128   -4.1214 O   0  0  0  0  0
    3.6039    2.7087   -2.9161 O   0  0  0  0  0
    2.8243    0.1653    1.2239 C   0  0  0  0  0
    3.5386    1.2132    1.6607 C   0  0  0  0  0
    0.2527   -0.2481   -1.0721 H   0  0  0  0  0
    0.2371    0.7982    0.3404 H   0  0  0  0  0
    0.3709   -0.9645    0.5427 H   0  0  0  0  0
    4.0061   -1.3809   -2.7746 H   0  0  0  0  0
    4.0180    3.1610   -3.6790 H   0  0  0  0  0
    2.6717   -0.6711    1.9061 H   0  0  0  0  0
    3.7300    2.0813    1.0360 H   0  0  0  0  0
    3.9476    1.2259    2.6668 H   0  0  0  0  0
  1  2  1  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  1 15  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 16  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 17  1  0  0  0
 11 12  2  0  0  0
 11 18  1  0  0  0
 12 19  1  0  0  0
 12 20  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL375534

>  <PubChem CID>
16125019

>  <Formula>
C8H8O4

>  <Molecular Weight>
168.148000

>  <IUPAC Name>
5-ethenyl-5-methyl-4-oxofuran-2-carboxylic acid

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C8H8O4/c1-3-8(2)6(9)4-5(12-8)7(10)11/h3-4H,1H2,2H3,(H,10,11)

>  <InChI Key>
BEZMDAXHYKPOKZ-UHFFFAOYSA-N

