CDK     0328191930

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -0.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   -0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436    0.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614    0.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589    1.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743    0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768   -0.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718    2.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2922   -0.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773   -1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9893    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847    2.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0075   -1.1407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976    3.7315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  6  8  2  0  0  0  0 
  6  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
  9 13  1  0  0  0  0 
 10 14  1  0  0  0  0 
 10 15  1  0  0  0  0 
 10 16  1  0  0  0  0 
 11 17  3  0  0  0  0 
 14 18  3  0  0  0  0 
  7  8  1  0  0  0  0 
M  END
> <ID>
CHEBI:143331

> <NAME>
2-[3-(2-cyanopropan-2-yl)-5-formylphenyl]-2-methylpropanenitrile

> <STAR>
2

> <FORMULA>
C15H16N2O

> <MASS>
240.301

> <MONOISOTOPIC_MASS>
240.126

> <CHARGE>
0

> <SMILES>
O=CC1=CC(=CC(=C1)C(C#N)(C)C)C(C#N)(C)C

> <INCHI>
InChI=1S/C15H16N2O/c1-14(2,9-16)12-5-11(8-18)6-13(7-12)15(3,4)10-17/h5-8H,1-4H3

> <INCHIKEY>
ASENLPBGAFMFPN-UHFFFAOYSA-N

$$$$