26 28  0  0  0  0  0  0  0  0999 V2000
   13.3000  -17.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000  -19.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124  -20.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7249  -19.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7249  -17.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124  -17.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0564  -19.7526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8793  -18.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0564  -17.4874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0876  -17.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8921  -17.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124  -21.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2832  -22.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2500  -18.6200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.6500  -18.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2500  -17.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2500  -20.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3500  -19.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6596  -21.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3595  -22.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7595  -22.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4499  -21.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7500  -19.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2596  -21.0279    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.4600  -18.6034    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.6485  -23.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  1  6  2  0     0  0
  4  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  5  9  2  0     0  0
  1 10  1  0     0  0
 10 11  1  0     0  0
  3 12  1  0     0  0
 12 13  1  0     0  0
  8 14  1  0     0  0
 14 15  1  0     0  0
 14 16  2  0     0  0
 14 17  2  0     0  0
 15 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 18 23  1  0     0  0
 19 24  1  0     0  0
 23 25  1  0     0  0
 20 26  1  0     0  0
M  END
> <ID>
CHEBI:82024

> <NAME>
Metosulam

> <STAR>
2

> <FORMULA>
C14H13Cl2N5O4S

> <MASS>
418.25500

> <MONOISOTOPIC_MASS>
417.00653

> <CHARGE>
0

> <SMILES>
COc1cc(OC)n2nc(nc2n1)S(=O)(=O)Nc1c(Cl)ccc(C)c1Cl

> <INCHI>
InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3

> <INCHIKEY>
VGHPMIFEKOFHHQ-UHFFFAOYSA-N

> <KEGG_COMPOUND_ACCESSION>
C18867

$$$$