Mol:PBX00013

 
 OpenBabel10130914012D 
 
 22 22  0  0  0  0  0  0  0  0999 V2000 
 1365.7786 -761.3304    0.0000 C   0  0  0  0  0 
 1365.7786 -947.0532    0.0000 C   0  0  0  0  0 
 1204.9380-1039.9146    0.0000 C   0  0  0  0  0 
 1044.0973 -947.0532    0.0000 C   0  0  0  0  0 
 1044.0973 -761.3304    0.0000 C   0  0  0  0  0 
 1204.9380 -668.4690    0.0000 C   0  0  0  0  0 
 1204.9380 -482.7462    0.0000 C   0  0  0  0  0 
 1044.0973 -389.8848    0.0000 C   0  0  0  0  0 
 1044.0973 -204.1620    0.0000 C   0  0  0  0  0 
  883.2567 -111.3006    0.0000 O   0  0  0  0  0 
 1204.9380 -111.3004    0.0000 O   0  0  0  0  0 
 1365.7787 -204.1620    0.0000 C   0  0  0  0  0 
 1526.6194 -111.3004    0.0000 C   0  0  0  0  0 
 1687.4601 -204.1617    0.0000 N   0  0  0  0  0 
 1594.5986 -365.0025    0.0000 C   0  0  0  0  0 
 1780.3213  -43.3212    0.0000 C   0  0  0  0  0 
 1848.3007 -297.0233    0.0000 C   0  0  0  0  0 
 1204.9379-1225.6375    0.0000 O   0  0  0  0  0 
 1526.6193-1039.9146    0.0000 O   0  0  0  0  0 
 1687.4600 -947.0532    0.0000 C   0  0  0  0  0 
  883.2566-1039.9146    0.0000 O   0  0  0  0  0 
  722.4160 -947.0532    0.0000 C   0  0  0  0  0 
  1  2  1  0  0  0 
  1  6  2  0  0  0 
  2  3  2  0  0  0 
  2 19  1  0  0  0 
  3  4  1  0  0  0 
  3 18  1  0  0  0 
  4  5  2  0  0  0 
  4 21  1  0  0  0 
  5  6  1  0  0  0 
  6  7  1  0  0  0 
  7  8  2  0  0  0 
  8  9  1  0  0  0 
  9 10  2  0  0  0 
  9 11  1  0  0  0 
 11 12  1  0  0  0 
 12 13  1  0  0  0 
 13 14  1  0  0  0 
 14 15  1  0  0  0 
 14 16  1  0  0  0 
 14 17  1  0  0  0 
 19 20  1  0  0  0 
 21 22  1  0  0  0 
M  CHG  1  14   1 
S  SKP  6 
NAME	Sinapoylcholine 
ID	PBX00013 
FORMULA	C16H24NO5 
EXACTMASS	310.16544788299996 
AVERAGEMASS	310.3655 
SMILES	COc(c1)c(O)c(OC)cc(C=CC(=O)OCCN(C)(C)C)1 
M  END