Mol:PR100748

 
  ISISHOST07270423282D 1   1.00000     0.00000 12151 
 
 16 16  0     1  0            999 V2000 
   15.0721  -14.4359    0.0000 C   0  0  2  0  0  0           0  0  0 
   15.0686  -15.2566    0.0000 C   0  0  2  0  0  0           0  0  0 
   14.2928  -14.1876    0.0000 C   0  0  0  0  0  0           0  0  0 
   15.9031  -13.7014    0.0000 C   0  0  0  0  0  0           0  0  0 
   14.3031  -15.5083    0.0000 C   0  0  0  0  0  0           0  0  0 
   15.7755  -15.6600    0.0000 C   0  0  0  0  0  0           0  0  0 
   13.8169  -14.8531    0.0000 C   0  0  0  0  0  0           0  0  0 
   14.0273  -13.3911    0.0000 O   0  0  0  0  0  0           0  0  0 
   16.6066  -14.1152    0.0000 C   0  0  0  0  0  0           0  0  0 
   16.4790  -15.2566    0.0000 C   0  0  0  0  0  0           0  0  0 
   17.4135  -14.1152    0.0000 C   0  0  0  0  0  0           0  0  0 
   17.1824  -15.6600    0.0000 O   0  0  0  0  0  0           0  0  0 
   18.1135  -13.7014    0.0000 C   0  0  0  0  0  0           0  0  0 
   18.8100  -14.1049    0.0000 C   0  0  0  0  0  0           0  0  0 
   16.4750  -14.5458    0.0000 O   0  0  0  0  0  0           0  0  0 
   17.8957  -15.2455    0.0000 C   0  0  0  0  0  0           0  0  0 
  1  3  1  0     0  0 
  1  4  1  6     0  0 
  2  5  1  0     0  0 
  2  6  1  1     0  0 
  3  7  1  0     0  0 
  3  8  2  0     0  0 
  4  9  1  0     0  0 
  6 10  1  0     0  0 
  9 11  2  0     0  0 
 10 12  1  0     0  0 
 11 13  1  0     0  0 
 13 14  1  0     0  0 
  5  7  1  0     0  0 
 10 15  2  0     0  0 
  1  2  1  0     0  0 
 12 16  1  0     0  0 
PR100748n.mol:cas nothing 
S  SKP  5 
ID	PR100748 
FORMULA	C13H20O3 
EXACTMASS	224.141244506 
AVERAGEMASS	224.29609999999997 
SMILES	CCC=CC[C@@H](C(=O)1)[C@H](CC1)CC(=O)OC 
M  END