Marvin  12110914172D          

 22 24  0  0  0  0            999 V2000
    3.0526   -4.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526   -5.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670   -5.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4816   -5.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4816   -4.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670   -4.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -5.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9105   -5.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9105   -4.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -4.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250   -5.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3395   -5.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3395   -4.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250   -4.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -4.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -5.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336   -5.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -6.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -6.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564   -5.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7620   -5.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564   -6.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  7 19  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <ID>
CHEBI:31205

> <NAME>
amlexanox

> <DEFINITION>
A pyridochromene-derived monocarboxylic acid having an amino substituent at the 2-position, an oxo substituent at the 5-position and an isopropyl substituent at the 7-position.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:250549

> <SYNONYM>
2-Amino-7-isopropyl-5-oxo-5H-(1)benzopyrano(2,3-b)pyridine-3-carboxylic acid

> <IUPAC_NAME>
2-amino-5-oxo-7-(propan-2-yl)-5H-chromeno[2,3-b]pyridine-3-carboxylic acid

> <INN>
amlexanoxum; amlexanoxo; amlexanox

> <FORMULA>
C16H14N2O4

> <MASS>
298.29340

> <MONOISOTOPIC_MASS>
298.09536

> <CHARGE>
0

> <SMILES>
CC(C)c1ccc2oc3nc(N)c(cc3c(=O)c2c1)C(O)=O

> <INCHI>
InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)

> <INCHIKEY>
SGRYPYWGNKJSDL-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
556384

> <CAS_REGISTRY_NUMBER>
68302-57-8

> <CHEMIDPLUS>
68302-57-8

> <DRUGBANK_ACCESSION>
DB01025

> <KEGG_DRUG_ACCESSION>
D01828

> <LINCS_ACCESSION>
LSM-5432

> <WIKIPEDIA_ACCESSION>
Amlexanox

> <PUBMED_CITATION>
12873507; 3989816

$$$$