Mol:PBX00011

 
 OpenBabel10130914012D 
 
 17 17  0  0  0  0  0  0  0  0999 V2000 
 1273.6898-1255.5796    0.0000 C   0  0  0  0  0 
 1408.4276-1022.2070    0.0000 C   0  0  0  0  0 
 1273.6898 -788.8344    0.0000 O   0  0  0  0  0 
 1677.9030-1022.2070    0.0000 O   0  0  0  0  0 
 1812.6407 -788.8345    0.0000 C   0  0  0  0  0 
 2082.1162 -788.8344    0.0000 C   0  0  0  0  0 
 2216.8538 -555.4618    0.0000 N   0  0  0  0  0 
 1983.4812 -420.7242    0.0000 C   0  0  0  0  0 
 2450.2266 -690.1995    0.0000 C   0  0  0  0  0 
 2351.5916 -322.0892    0.0000 C   0  0  0  0  0 
 1004.2144-1255.5797    0.0000 C   0  0  0  0  0 
  869.4767-1488.9524    0.0000 C   0  0  0  0  0 
 1004.2144-1722.3250    0.0000 C   0  0  0  0  0 
  869.4767-1955.6975    0.0000 C   0  0  0  0  0 
  600.0012-1955.6975    0.0000 C   0  0  0  0  0 
  465.2635-1722.3250    0.0000 C   0  0  0  0  0 
  600.0012-1488.9524    0.0000 C   0  0  0  0  0 
  1  2  1  0  0  0 
  1 11  2  0  0  0 
  2  3  2  0  0  0 
  2  4  1  0  0  0 
  4  5  1  0  0  0 
  5  6  1  0  0  0 
  6  7  1  0  0  0 
  7  8  1  0  0  0 
  7  9  1  0  0  0 
  7 10  1  0  0  0 
 11 12  1  0  0  0 
 12 13  2  0  0  0 
 12 17  1  0  0  0 
 13 14  1  0  0  0 
 14 15  2  0  0  0 
 15 16  1  0  0  0 
 16 17  2  0  0  0 
M  CHG  1   7   1 
S  SKP  6 
NAME	Cinnamoylcholine 
ID	PBX00011 
FORMULA	C14H20NO2 
EXACTMASS	234.14940388899998 
AVERAGEMASS	234.31414 
SMILES	O=C(OCCN(C)(C)C)C=Cc(c1)cccc1 
M  END