C7H7O5
APtclcactv03241713312D 0   0.00000     0.00000
 
 19 19  0  0  0  0  0  0  0  0999 V2000
    4.2690   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <UNIQUE_SMILES>
OC1CC(=CC(=O)C1O)C([O-])=O

> <USER_SUPPLIED_SMILES>
C([O-])(=O)C1(=CC(=O)C(O)C(O)C1)

$$$$
