Marvin  10150714572D          

 12 12  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  8  3  1  0  0  0  0
  7  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  9  7  1  0  0  0  0
 11  7  2  0  0  0  0
 10  8  1  0  0  0  0
 12  8  2  0  0  0  0
M  END
> <ID>
CHEBI:46875

> <NAME>
dinicotinic acid

> <STAR>
3

> <SYNONYM>
Dinicotinic acid; 5-carboxynicotinic acid; 3,5-pyridinedicarboxylic acid

> <IUPAC_NAME>
pyridine-3,5-dicarboxylic acid

> <FORMULA>
C7H5NO4

> <MASS>
167.11894

> <MONOISOTOPIC_MASS>
167.02186

> <CHARGE>
0

> <SMILES>
OC(=O)c1cncc(c1)C(O)=O

> <INCHI>
InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)

> <INCHIKEY>
MPFLRYZEEAQMLQ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
131640

> <CAS_REGISTRY_NUMBER>
499-81-0

> <GMELIN_REGISTRY_NUMBER>
279307

> <CHEMIDPLUS>
499-81-0

> <NIST_CHEMISTRY_WEBBOOK>
499-81-0

$$$$