131802968
  CDK     1019221600

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.6515   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0 
  2 14  1  0  0  0  0 
  3 14  2  0  0  0  0 
  4 12  1  0  0  0  0 
  4 13  1  0  0  0  0 
  5  7  1  0  0  0  0 
  5  9  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6 10  1  0  0  0  0 
  7  8  2  0  0  0  0 
  9 11  2  0  0  0  0 
 11 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
M  END
> <ID>
CHEBI:193804

> <NAME>
2,5-octadienoylglycine

> <STAR>
2

> <IUPAC_NAME>
2-[[(2E,5E)-octa-2,5-dienoyl]amino]acetic acid

> <FORMULA>
C10H15NO3

> <MASS>
197.234

> <MONOISOTOPIC_MASS>
197.10519

> <CHARGE>
0

> <SMILES>
O=C(NCC(O)=O)\C=C\C/C=C/CC

> <INCHI>
InChI=1S/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h3-4,6-7H,2,5,8H2,1H3,(H,11,12)(H,13,14)/b4-3+,7-6+

> <INCHIKEY>
DEXLXIFDWLXPPY-FZWLCVONSA-N

$$$$