CDK     0521202330

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0611   -1.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599   -2.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742   -2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903   -2.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999   -1.0222    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108   -0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -1.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831   -0.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282   -1.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3385   -0.5954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    0.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    0.6364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9018    0.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545   -2.6793    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    0.6494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335   -1.8377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  2  0  0  0  0 
  4  5  1  0  0  0  0 
  7 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
  8 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  2  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  2  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  8  2  0  0  0  0 
  3  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 13 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
M  END
> <ID>
CHEBI:149858

> <NAME>
5-(4-Chloro-benzenesulfonyl)-pyrimidine-2,4-diamine

> <STAR>
2

> <FORMULA>
C10H9ClN4O2S

> <MASS>
284.720

> <MONOISOTOPIC_MASS>
284.01347

> <CHARGE>
0

> <SMILES>
C=1C=C(C=CC1Cl)S(=O)(=O)C=2C(=NC(=NC2)N)N

> <INCHI>
InChI=1S/C10H9ClN4O2S/c11-6-1-3-7(4-2-6)18(16,17)8-5-14-10(13)15-9(8)12/h1-5H,(H4,12,13,14,15)

> <INCHIKEY>
RPPFHWBHHCJZJS-UHFFFAOYSA-N

$$$$