99815
  CDK     0427212323

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.1159   -1.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    1.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    1.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0 
  2 10  1  0  0  0  0 
  3 10  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4 10  1  0  0  0  0 
  5  8  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  9  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7 11  2  0  0  0  0 
  9 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 13  2  0  0  0  0 
M  END
> <ID>
CHEBI:170048

> <NAME>
3-oxoindane-1-carboxylic acid

> <STAR>
2

> <IUPAC_NAME>
3-oxo-1,2-dihydroindene-1-carboxylic acid

> <FORMULA>
C10H8O3

> <MASS>
176.171

> <MONOISOTOPIC_MASS>
176.04734

> <CHARGE>
0

> <SMILES>
O=C1CC(C=2C1=CC=CC2)C(O)=O

> <INCHI>
InChI=1S/C10H8O3/c11-9-5-8(10(12)13)6-3-1-2-4-7(6)9/h1-4,8H,5H2,(H,12,13)

> <INCHIKEY>
HXLJFMRZKCSTQD-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
29427-69-8

> <CHEMIDPLUS>
29427-69-8

$$$$