Mol:LBG02kcg:R:R:g

13 12  0  0  0  0  0  0  0  0999 V2000 
  -0.8346    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -0.8154    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -0.8154   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   0.0096    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   1.6596    0.0000    0.0000 R2  0  0  0  0  0  0  0  0  0  0  0  0 
  -0.0096    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   0.8154    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.6404    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.4654    0.8250    0.0000 R1  0  0  0  0  0  0  0  0  0  0  0  0 
  -1.6404   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  -2.4654   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   0.8346    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.2471   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
 1  2  1  0 
 2  3  1  0 
 2  4  1  0 
 1  6  1  0 
 6  7  1  0 
 7  8  2  0 
 8  9  1  0 
 3 10  1  0 
10 11  1  0 
 4 12  1  0 
 5 12  1  0 
12 13  2  0 

M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 2 10 11 M SMT 1 CO M SBV 1 10 -0.8250 0.0000 M SBV 1 11 0.8250 0.0000 S SKP 5 ID LBG02kcg:R:R:ggggggggg:01 FORMULA C7H10O4R1R2 EXACTMASS 250.04120880799996 AVERAGEMASS 250.1352 SMILES COCC(COC=C[R1])OC(=O)[R2] M END