Marvin  04091312172D          

  9  9  0  0  0  0            999 V2000
    6.9690  -10.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2598  -10.3176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9690  -13.2123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9690  -11.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6927  -10.3176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6927  -12.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2598  -12.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6927  -11.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2598  -11.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  7  3  2  0  0  0  0
  6  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <ID>
CHEBI:6032

> <NAME>
isonicotinic acid

> <DEFINITION>
A pyridinemonocarboxylic acid in which the carboxy group is at position 4 of the pyridine ring.

> <STAR>
3

> <SYNONYM>
p-pyridinecarboxylic acid; Isonicotinic acid; gamma-pyridinecarboxylic acid; gamma-picolinic acid; 4-pyridinecarboxylic acid; 4-carboxypyridine

> <IUPAC_NAME>
pyridine-4-carboxylic acid; isonicotinic acid

> <FORMULA>
C6H5NO2

> <MASS>
123.10940

> <MONOISOTOPIC_MASS>
123.03203

> <CHARGE>
0

> <SMILES>
OC(=O)c1ccncc1

> <INCHI>
InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)

> <INCHIKEY>
TWBYWOBDOCUKOW-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
109599

> <CAS_REGISTRY_NUMBER>
55-22-1

> <GMELIN_REGISTRY_NUMBER>
68876

> <REAXYS_REGISTRY_NUMBER>
109599

> <CHEMIDPLUS>
55-22-1

> <KEGG_COMPOUND_ACCESSION>
C07446

> <NIST_CHEMISTRY_WEBBOOK>
55-22-1

> <WIKIPEDIA_ACCESSION>
Isonicotinic_Acid

> <PUBMED_CITATION>
13115353; 22537922; 23832340; 23929452

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