mebutizide
  CDK     0223171738
null
 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.5345   -3.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -3.2211    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263   -3.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167   -2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -2.8054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167   -1.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -3.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -1.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -1.5583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232   -1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -1.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -3.2190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378   -1.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232   -0.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -1.5624    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5712   -2.8054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702   -3.9337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -3.9337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525   -1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378   -2.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692   -1.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  2  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
  7 11  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 12  1  0  0  0  0 
 10 13  2  0  0  0  0 
 11 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 12 16  1  0  0  0  0 
 13 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
 14 19  2  0  0  0  0 
 14 20  2  0  0  0  0 
 15 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
M  END
> <ID>
CHEBI:135597

> <NAME>
mebutizide

> <STAR>
2

> <SYNONYM>
mebutizid; mebuthiazide

> <FORMULA>
C13H20ClN3O4S2

> <MASS>
381.901

> <MONOISOTOPIC_MASS>
381.05838

> <CHARGE>
0

> <SMILES>
O=S1(=O)C2=C(NC(N1)C(C(CC)C)C)C=C(C(=C2)S(N)(=O)=O)Cl

> <INCHI>
InChI=1S/C13H20ClN3O4S2/c1-4-7(2)8(3)13-16-10-5-9(14)11(22(15,18)19)6-12(10)23(20,21)17-13/h5-8,13,16-17H,4H2,1-3H3,(H2,15,18,19)

> <INCHIKEY>
KJLLKLRVCJAFRY-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
3568-00-1

$$$$