Mol:Isofraxidine

 
  ACD/Labs11100715332D 
 
 16 17  0  0  0  0  0  0  0  0  1 V2000 
   21.0858  -13.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   21.0858  -14.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   19.9339  -12.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   19.9339  -15.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   18.7821  -13.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   18.7821  -14.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   23.3895  -13.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   23.3895  -14.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   22.2376  -12.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   22.2376  -15.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   17.6303  -15.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   17.6303  -12.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   19.9339  -11.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   24.5413  -12.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   16.4785  -14.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   18.7821  -10.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  3  1  2  0  0  0  0 
  4  2  2  0  0  0  0 
  5  3  1  0  0  0  0 
  6  4  1  0  0  0  0 
  6  5  2  0  0  0  0 
  8  7  1  0  0  0  0 
 10  8  2  0  0  0  0 
  1  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
  2  1  1  0  0  0  0 
  6 11  1  0  0  0  0 
  5 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
  7 14  2  0  0  0  0 
  9  7  1  0  0  0  0 
 15 11  1  0  0  0  0 
 16 13  1  0  0  0  0 
S  SKP  5 
ID	Isofraxidine 
FORMULA	C11H10O5 
EXACTMASS	222.05282343 
AVERAGEMASS	222.1941 
SMILES	COc(c1)c(O)c(OC)c(O2)c(C=CC(=O)2)1 
M  END