Mol:Ligustilide

 
  ACD/Labs12010713332D 
 
 14 15  0  0  0  0  0  0  0  0  1 V2000 
   26.0533   -5.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   26.0533   -6.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   24.9014   -4.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   24.9014   -7.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   23.7496   -5.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   23.7496   -6.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   28.3570   -5.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   28.3570   -6.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   27.2051   -4.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   27.2050   -3.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   29.5088   -7.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   30.6606   -6.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   31.8124   -7.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   32.9642   -6.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  3  1  1  0  0  0  0 
  4  2  1  0  0  0  0 
  5  3  2  0  0  0  0 
  6  4  1  0  0  0  0 
  6  5  1  0  0  0  0 
  8  7  1  0  0  0  0 
  9  7  1  0  0  0  0 
  1  9  1  0  0  0  0 
  2  1  2  0  0  0  0 
  9 10  2  0  0  0  0 
  8 11  2  0  0  0  0 
  2  8  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 
S  SKP  5 
ID	Ligustilide 
FORMULA	C12H14O2 
EXACTMASS	190.09937969199999 
AVERAGEMASS	190.23836 
SMILES	CCCC=c(o1)c(C2)c(C=CC2)c(=O)1 
M  END