Marvin  02201216262D          

 20 22  0  0  0  0            999 V2000
   16.3821  -11.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6004  -12.5634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7121  -11.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6004  -10.4114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3355  -12.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3771  -12.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3355  -10.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7071  -12.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7021  -11.4873    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.3721  -11.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3771  -10.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1836  -12.8174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7071  -10.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3671  -10.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7121  -13.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3671  -12.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1836  -10.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0318  -12.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3771  -14.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0318  -10.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
 11  3  1  0  0  0  0
  7  4  1  0  0  0  0
 12  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
 15  6  1  0  0  0  0
 17  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 14  9  2  0  0  0  0
 16  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 18 12  2  0  0  0  0
 19 15  1  0  0  0  0
 20 17  2  0  0  0  0
 20 18  1  0  0  0  0
M  END
> <ID>
CHEBI:34988

> <NAME>
sulmazole

> <DEFINITION>
An imidazopyridine that is 1H-imidazo[4,5-b]pyridine which is substituted at position 2 by a 2-methoxy-4-(methylsulfinyl)phenyl group. An A1 adenosine receptor antagonist, it was formerly used as a cardiotonic agent.

> <STAR>
3

> <SYNONYM>
2-[2-methoxy-4-(methylsulfinyl)phenyl]-3H-imidazo[4,5-b]pyridine

> <IUPAC_NAME>
2-[2-methoxy-4-(methylsulfinyl)phenyl]-1H-imidazo[4,5-b]pyridine

> <INN>
sulmazolum; sulmazole; sulmazol

> <FORMULA>
C14H13N3O2S

> <MASS>
287.33700

> <MONOISOTOPIC_MASS>
287.07285

> <CHARGE>
0

> <SMILES>
COc1cc(ccc1-c1nc2ncccc2[nH]1)S(C)=O

> <INCHI>
InChI=1S/C14H13N3O2S/c1-19-12-8-9(20(2)18)5-6-10(12)13-16-11-4-3-7-15-14(11)17-13/h3-8H,1-2H3,(H,15,16,17)

> <INCHIKEY>
XMFCOYRWYYXZMY-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
73384-60-8

> <CHEMIDPLUS>
73384-60-8

> <KEGG_COMPOUND_ACCESSION>
C13749

> <LINCS_ACCESSION>
LSM-4362

$$$$