Ketcher 11161814012D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
   25.9992  -34.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1343  -35.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9992  -33.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2693  -34.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4043  -35.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4043  -36.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2693  -36.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1343  -36.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5341  -34.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6693  -35.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8653  -35.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2691  -37.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4025  -38.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  2  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  2  1  0     0  0
  5  9  1  0     0  0
  9 10  1  0     0  0
  1 11  1  0     0  0
  7 12  1  0     0  0
 12 13  1  0     0  0
M  END
> <ID>
CHEBI:142601

> <NAME>
3,5-dimethoxybenzoic acid

> <DEFINITION>
A methoxybenzoic acid that is benzoic acid which is substituted by methoxy groups at positions 3 and 5.

> <STAR>
3

> <FORMULA>
C9H10O4

> <MASS>
182.174

> <MONOISOTOPIC_MASS>
182.05791

> <CHARGE>
0

> <SMILES>
C(C1=CC(=CC(=C1)OC)OC)(=O)O

> <INCHI>
InChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)

> <INCHIKEY>
IWPZKOJSYQZABD-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
1132-21-4

> <REAXYS_REGISTRY_NUMBER>
511834

> <CHEMIDPLUS>
1132-21-4

> <NIST_CHEMISTRY_WEBBOOK>
1132-21-4

> <PUBMED_CITATION>
15387670; 19708767

$$$$