75974
  CDK     0902211606

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3174    0.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257   -0.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280   -1.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    0.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    1.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    1.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410   -0.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0 
  1  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
  3  9  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  5  9  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
M  END
> <ID>
CHEBI:178061

> <NAME>
2-furanacetic acid

> <STAR>
2

> <IUPAC_NAME>
2-(uran-2-yl)acetic acid

> <FORMULA>
C6H6O3

> <MASS>
126.111

> <MONOISOTOPIC_MASS>
126.03169

> <CHARGE>
0

> <SMILES>
O1C(CC(O)=O)=CC=C1

> <INCHI>
InChI=1S/C6H6O3/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)

> <INCHIKEY>
VYSRZETUSAOIMP-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
2745-26-8

> <CHEMIDPLUS>
2745-26-8

$$$$