Mol:PBX00012

 
 OpenBabel10130914012D 
 
 18 18  0  0  0  0  0  0  0  0999 V2000 
 1273.6899-1220.5446    0.0000 C   0  0  0  0  0 
 1408.4276 -987.1720    0.0000 C   0  0  0  0  0 
 1273.6899 -753.7996    0.0000 O   0  0  0  0  0 
 1677.9028 -987.1721    0.0000 O   0  0  0  0  0 
 1812.6405 -753.7996    0.0000 C   0  0  0  0  0 
 2082.1160 -753.7996    0.0000 C   0  0  0  0  0 
 2216.8535 -520.4270    0.0000 N   0  0  0  0  0 
 1983.4811 -385.6895    0.0000 C   0  0  0  0  0 
 2450.2261 -655.1647    0.0000 C   0  0  0  0  0 
 2351.5913 -287.0545    0.0000 C   0  0  0  0  0 
 1004.2146-1220.5447    0.0000 C   0  0  0  0  0 
  869.4769-1453.9171    0.0000 C   0  0  0  0  0 
 1004.2146-1687.2897    0.0000 C   0  0  0  0  0 
  869.4769-1920.6622    0.0000 C   0  0  0  0  0 
  600.0016-1920.6621    0.0000 C   0  0  0  0  0 
  465.2639-1687.2897    0.0000 C   0  0  0  0  0 
  600.0016-1453.9172    0.0000 C   0  0  0  0  0 
  465.2639-2154.0347    0.0000 O   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 
 15 18  1  0  0  0 
 16 17  2  0  0  0 
M  CHG  1   7   1 
S  SKP  6 
NAME	4-Coumaroylcholine 
ID	PBX00012 
FORMULA	C14H20NO3 
EXACTMASS	250.144318511 
AVERAGEMASS	250.31354000000002 
SMILES	O=C(OCCN(C)(C)C)C=Cc(c1)ccc(O)c1 
M  END