CDK     0306170843

 16 15  0  0  0  0  0  0  0  0999 V2000
   10.4222   -9.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6931   -9.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4222  -10.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1084   -9.4786    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068   -9.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6931  -11.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6366   -8.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9233   -9.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6231  -10.3793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068  -10.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777  -11.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5486  -10.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4967  -10.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2687  -10.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7676  -10.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4967   -9.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  3  6  2  0  0  0  0 
  4  7  2  0  0  0  0 
  4  8  2  0  0  0  0 
  4  9  1  0  0  0  0 
  5 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  6 10  1  0  0  0  0 
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 13 16  2  0  0  0  0 
M  END
> <ID>
CHEBI:31792

> <NAME>
Mafenide acetate

> <STAR>
2

> <SYNONYM>
Mafenide acetate

> <FORMULA>
C9H14N2O4S; C7H10N2O2S.C2H4O2

> <MASS>
246.285

> <MONOISOTOPIC_MASS>
246.06743

> <CHARGE>
0

> <SMILES>
C1(S(=O)(=O)N)=CC=C(CN)C=C1.C(C)(O)=O

> <INCHI>
InChI=1S/C7H10N2O2S.C2H4O2/c8-5-6-1-3-7(4-2-6)12(9,10)11;1-2(3)4/h1-4H,5,8H2,(H2,9,10,11);1H3,(H,3,4)

> <INCHIKEY>
UILOTUUZKGTYFQ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
13009-99-9

> <KEGG_DRUG_ACCESSION>
D01166

$$$$