131834364
  CDK     1011211437

 15 15  0  0  0  0  0  0  0  0999 V2000
    5.4641    1.9400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  4  1  0  0  0  0 
  1  5  2  0  0  0  0 
  1  6  2  0  0  0  0 
  2 12  1  0  0  0  0 
  3 10  1  0  0  0  0 
  3 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  7 11  1  0  0  0  0 
  8 14  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 12 13  1  0  0  0  0 
M  END
> <ID>
CHEBI:180725

> <NAME>
(4-ethyl-2-methoxyphenyl)oxidanesulfonic acid

> <STAR>
2

> <IUPAC_NAME>
(4-ethyl-2-methoxyphenyl) hydrogen sulate

> <FORMULA>
C9H12O5S

> <MASS>
232.250

> <MONOISOTOPIC_MASS>
232.04054

> <CHARGE>
0

> <SMILES>
S(OC1=C(OC)C=C(CC)C=C1)(O)(=O)=O

> <INCHI>
InChI=1S/C9H12O5S/c1-3-7-4-5-8(9(6-7)13-2)14-15(10,11)12/h4-6H,3H2,1-2H3,(H,10,11,12)

> <INCHIKEY>
MKBJQFWSHNXYFZ-UHFFFAOYSA-N

$$$$