C13H17O4
APtclcactv03241713492D 0   0.00000     0.00000
 
 34 35  0  0  0  0  0  0  0  0999 V2000
    4.5981    2.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.8776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8776    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637    0.0059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    2.8776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    2.6224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    2.6224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.5973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.5973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.2050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.5147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.4602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.7700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.7950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.4853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933   -0.2493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    0.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888    0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888    1.5371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 17  1  0  0  0  0
  2 13  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  CHG  1  12  -1
M  END
> <UNIQUE_SMILES>
CC12CCC(=O)C(CCC([O-])=O)C1CCC2=O

> <USER_SUPPLIED_SMILES>
CC12(CCC(=O)C(CCC(=O)[O-])[CH](CCC(=O)1)2)

$$$$
