CDK     1030232202

 16 15  0  0  0  0  0  0  0  0999 V2000
    9.2883    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
M  END
> <ID>
CHEBI:219556

> <NAME>
(Z)-13-methyltetradec-3-enenitrile

> <STAR>
2

> <IUPAC_NAME>
(Z)-13-methyltetradec-3-enenitrile

> <FORMULA>
C15H27N

> <MASS>
221.388

> <MONOISOTOPIC_MASS>
221.21435

> <CHARGE>
0

> <SMILES>
N#CC/C=C\CCCCCCCCC(C)C

> <INCHI>
InChI=1S/C15H27N/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16/h8,10,15H,3-7,9,11-13H2,1-2H3/b10-8-

> <INCHIKEY>
UJSKGYHYIDUPNM-NTMALXAHSA-N

$$$$