26 20  0  0  0  0  0  0  0  0999 V2000
    8.1028  -11.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3212  -12.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8947  -12.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1028  -10.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3212  -13.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5292  -11.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8947  -13.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3036   -9.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888   -9.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1028  -14.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7430  -12.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9440  -11.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7430  -13.8815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1666  -13.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9703  -14.1824    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.3887  -14.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1800  -11.9581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5850  -13.3932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5910  -14.3214    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
   17.1539  -12.0695    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5504  -14.2509    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.1578   -8.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1508   -7.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9496   -9.1141    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.3733   -9.1019    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.5910   -8.9802    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
  4  8  1  0     0  0
  4  9  2  0     0  0
  5 10  1  0     0  0
  6 11  1  0     0  0
 11 12  1  0     0  0
 11 13  2  0     0  0
  7 10  2  0     0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  1  4  1  0     0  0
  2  5  2  0     0  0
  2  6  1  0     0  0
  3  7  1  0     0  0
 14 15  1  0     0  0
 14 16  1  0     0  0
 14 17  2  0     0  0
 16 18  1  0     0  0
 22 24  1  0     0  0
 22 25  1  0     0  0
 22 23  2  0     0  0
M  CHG  7  15  -1  19   3  20  -1  21  -1  24  -1  25  -1  26   2
M  END
> <ID>
CHEBI:31318

> <NAME>
Bufferin

> <STAR>
2

> <SYNONYM>
Bufferin; Aspirin softam

> <FORMULA>
C9H8O4.C2H4NO2.CO3.2HO.Al.Mg

> <MASS>
399.527

> <MONOISOTOPIC_MASS>
399.02327

> <CHARGE>
0

> <SMILES>
[OH-].[OH-].[Mg++].[Al+3].[O-]C([O-])=O.NCC([O-])=O.CC(=O)Oc1ccccc1C(O)=O

> <INCHI>
InChI=1S/C9H8O4.C2H5NO2.CH2O3.Al.Mg.2H2O/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;3-1-2(4)5;2-1(3)4;;;;/h2-5H,1H3,(H,11,12);1,3H2,(H,4,5);(H2,2,3,4);;;2*1H2/q;;;+3;+2;;/p-5

> <INCHIKEY>
BRJPWEPTDCKYHE-UHFFFAOYSA-I

> <CAS_REGISTRY_NUMBER>
53664-49-6

> <KEGG_COMPOUND_ACCESSION>
C13400

$$$$