Marvin  09300815522D          

 12 12  0  0  0  0            999 V2000
   -1.1786    0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    1.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    1.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -2.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648   -0.8545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <ID>
CHEBI:50737

> <NAME>
3-carbamoylbenzoic acid

> <STAR>
3

> <SYNONYM>
3-(Aminocarbonyl)benzoic acid

> <IUPAC_NAME>
3-carbamoylbenzoic acid

> <FORMULA>
C8H7NO3

> <MASS>
165.14612

> <MONOISOTOPIC_MASS>
165.04259

> <CHARGE>
0

> <SMILES>
NC(=O)c1cccc(c1)C(O)=O

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

> <INCHIKEY>
FVUKYCZRWSQGAS-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2045545

> <CAS_REGISTRY_NUMBER>
4481-28-1

> <CHEMIDPLUS>
4481-28-1

$$$$