131834396
  CDK     0930221742

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.9509   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0 
  1 17  1  0  0  0  0 
  2 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
  4 14  2  0  0  0  0 
  5 16  1  0  0  0  0 
  6 16  2  0  0  0  0 
  7 14  1  0  0  0  0 
  7 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 11  2  0  0  0  0 
  8 14  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 13  2  0  0  0  0 
 15 16  1  0  0  0  0 
M  END
> <ID>
CHEBI:193395

> <NAME>
2-{[(3,4-dihydroxy-5-methoxyphenyl)(hydroxy)methylidene]amino}acetic acid

> <STAR>
2

> <IUPAC_NAME>
2-[(3,4-dihydroxy-5-methoxybenzoyl)amino]acetic acid

> <FORMULA>
C10H11NO6

> <MASS>
241.199

> <MONOISOTOPIC_MASS>
241.05864

> <CHARGE>
0

> <SMILES>
O(C1=CC(=CC(O)=C1O)C(=O)NCC(O)=O)C

> <INCHI>
InChI=1S/C10H11NO6/c1-17-7-3-5(2-6(12)9(7)15)10(16)11-4-8(13)14/h2-3,12,15H,4H2,1H3,(H,11,16)(H,13,14)

> <INCHIKEY>
UKFFJSITCNRUQV-UHFFFAOYSA-N

$$$$