fabomotizole
  CDK     0223171736
null
 21 23  0  0  0  0  0  0  0  0999 V2000
    1.0727   -0.7370    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -1.9735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -0.7370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -1.1485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707   -1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851   -2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851   -0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450   -1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016   -1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450   -1.9735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161   -2.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6450   -2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  2  0  0  0  0 
  3  6  1  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 
  7 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 12  1  0  0  0  0 
  9 13  1  0  0  0  0 
 10 14  1  0  0  0  0 
 11 15  1  0  0  0  0 
 12 16  2  0  0  0  0 
 13 17  2  0  0  0  0 
 14 18  1  0  0  0  0 
 15 18  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <ID>
CHEBI:135309

> <NAME>
fabomotizole

> <STAR>
2

> <SYNONYM>
aphobazole; afobazole; afobazol

> <FORMULA>
C15H21N3O2S

> <MASS>
307.413

> <MONOISOTOPIC_MASS>
307.13545

> <CHARGE>
0

> <SMILES>
S(CCN1CCOCC1)C2=NC3=C(N2)C=CC(=C3)OCC

> <INCHI>
InChI=1S/C15H21N3O2S/c1-2-20-12-3-4-13-14(11-12)17-15(16-13)21-10-7-18-5-8-19-9-6-18/h3-4,11H,2,5-10H2,1H3,(H,16,17)

> <INCHIKEY>
WWNUCVSRRUDYPP-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
173352-21-1

$$$$