Ketcher 06161515522D 1   1.00000     0.00000     0

 12 12  0     0  0            999 V2000
   17.5607   -9.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6947   -8.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8287   -9.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8287  -10.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6947  -10.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5607  -10.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4267   -8.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4267   -7.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2927   -9.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9626  -10.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9626  -11.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0966  -10.0891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  6  2  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  1  7  1  0     0  0
  7  8  2  0     0  0
  7  9  1  0     0  0
  4 10  1  0     0  0
 10 11  2  0     0  0
 10 12  1  0     0  0
M  END
> <ID>
CHEBI:50738

> <NAME>
4-carbamoylbenzoic acid

> <DEFINITION>
A dicarboxylic acid monoamide resulting from the formal condensation of one of the carboxy groups of terephthalic acid with ammonia.

> <STAR>
3

> <SYNONYM>
4-(aminocarbonyl)benzoic acid

> <IUPAC_NAME>
4-carbamoylbenzoic acid

> <FORMULA>
C8H7NO3

> <MASS>
165.14610

> <MONOISOTOPIC_MASS>
165.04259

> <CHARGE>
0

> <SMILES>
NC(=O)c1ccc(cc1)C(O)=O

> <INCHI>
InChI=1S/C8H7NO3/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H2,9,10)(H,11,12)

> <INCHIKEY>
JMHSCWJIDIKGNZ-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
387658

$$$$