Mol:PBX00006

 
 OpenBabel10130914012D 
 
 16 16  0  0  0  0  0  0  0  0999 V2000 
 1406.4657 -974.6842    0.0000 C   0  0  0  0  0 
 1490.3972-1120.0579    0.0000 C   0  0  0  0  0 
 1406.4657-1265.4315    0.0000 C   0  0  0  0  0 
 1238.6027-1265.4315    0.0000 C   0  0  0  0  0 
 1154.6711-1120.0579    0.0000 C   0  0  0  0  0 
 1238.6027 -974.6842    0.0000 C   0  0  0  0  0 
 1154.6711 -829.3105    0.0000 C   0  0  0  0  0 
  986.8081 -829.3105    0.0000 O   0  0  0  0  0 
 1238.6027 -683.9368    0.0000 O   0  0  0  0  0 
 1406.4657 -683.9368    0.0000 C   0  0  0  0  0 
 1490.3972 -538.5631    0.0000 C   0  0  0  0  0 
 1658.2603 -538.5630    0.0000 N   0  0  0  0  0 
 1658.2603 -706.4261    0.0000 C   0  0  0  0  0 
 1658.2601 -370.7000    0.0000 C   0  0  0  0  0 
 1826.1233 -538.5630    0.0000 C   0  0  0  0  0 
 1490.3972-1410.8052    0.0000 O   0  0  0  0  0 
  1  2  2  0  0  0 
  1  6  1  0  0  0 
  2  3  1  0  0  0 
  3  4  2  0  0  0 
  3 16  1  0  0  0 
  4  5  1  0  0  0 
  5  6  2  0  0  0 
  6  7  1  0  0  0 
  7  8  2  0  0  0 
  7  9  1  0  0  0 
  9 10  1  0  0  0 
 10 11  1  0  0  0 
 11 12  1  0  0  0 
 12 13  1  0  0  0 
 12 14  1  0  0  0 
 12 15  1  0  0  0 
M  CHG  1  12   1 
S  SKP  6 
NAME	4-Hydroxybenzoylcholine 
ID	PBX00006 
FORMULA	C12H18NO3 
EXACTMASS	224.128668447 
AVERAGEMASS	224.27626 
SMILES	Oc(c1)ccc(c1)C(=O)OCCN(C)(C)C 
M  END