Ketcher 09101811282D 1   1.00000     0.00000     0

 11 12  0     0  0            999 V2000
   13.0637   -5.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1977   -5.8337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1977   -6.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0637   -7.3337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9297   -6.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9297   -5.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8807   -7.1428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8807   -5.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4686   -6.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3316   -7.3337    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   13.0637   -4.3337    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  1  6  1  0     0  0
  8  9  2  0     0  0
  7  9  1  0     0  0
  6  8  1  0     0  0
  7  5  1  0     0  0
  5  6  2  0     0  0
  3 10  1  0     0  0
  1 11  2  0     0  0
M  END
> <ID>
CHEBI:26386

> <NAME>
purine nucleobase

> <DEFINITION>
A nucleobase whose skeleton is derived from purine.

> <STAR>
3

> <SYNONYM>
purine nucleobases; purine nucleobase; purine bases; a purine nucleobase

> <FORMULA>
C5H3N4R2

> <MASS>
119.104

> <MONOISOTOPIC_MASS>
119.03577

> <CHARGE>
0

> <SMILES>
C1(NC(=NC=2NC=NC12)*)=*

> <KEGG_COMPOUND_ACCESSION>
C15587

$$$$