C12H17O3
APtclcactv03241713442D 0   0.00000     0.00000
 
 32 32  0  0  0  0  0  0  0  0999 V2000
    7.1863    2.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    0.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -1.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -2.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6759    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9543   -2.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -2.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2143   -1.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8063    2.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    3.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5663    2.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984    1.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969    2.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    1.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8572    0.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422    0.5456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437   -0.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9019   -0.7555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483   -1.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853   -0.7683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -0.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478   -2.7047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -3.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895   -3.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5607   -2.7047    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 14  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 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
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  CHG  1  11  -1
M  END
> <UNIQUE_SMILES>
CCC=CCC1C(CCC1=O)CC([O-])=O

> <USER_SUPPLIED_SMILES>
CCC=CCC1(C(CC(=O)[O-])CCC(=O)1)

$$$$
