Ketcher 09252318012D 1   1.00000     0.00000     0

 13 14  0     0  0            999 V2000
    0.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171    0.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -0.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  2  9  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  3  5  2  0     0  0
  8  5  1  0     0  0
  6  3  1  0     0  0
  4  6  2  0     0  0
  6 11  1  0     0  0
  8  7  1  0     0  0
  9  7  1  0     0  0
 11 10  1  6     0  0
 11 12  1  0     0  0
 12 13  3  0     0  0
M  END
> <ID>
CHEBI:197361

> <NAME>
(2S)-2-(2H-1,3-benzodioxol-5-yl)-2-hydroxyacetonitrile

> <DEFINITION>
Optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371)

> <STAR>
2

> <SYNONYM>
(2S)-2-(2H-1,3-benzodioxol-5-yl)-2-hydroxyacetonitrile

> <FORMULA>
C9H7NO3

> <MASS>
177.159

> <MONOISOTOPIC_MASS>
177.04259

> <CHARGE>
0

> <SMILES>
C1=C2OCOC2=CC(=C1)[C@H](O)C#N

> <INCHI>
InChI=1S/C9H7NO3/c10-4-7(11)6-1-2-8-9(3-6)13-5-12-8/h1-3,7,11H,5H2/t7-/m1/s1

> <INCHIKEY>
JWZKLCWLXKKOLL-SSDOTTSWSA-N

$$$$