C7H7O4
APtclcactv03241713452D 0   0.00000     0.00000
 
 18 18  0  0  0  0  0  0  0  0999 V2000
    4.2321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2321    1.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6121    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.9486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  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
  3  9  1  0  0  0  0
  1 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  CHG  1  11  -1
M  END
> <UNIQUE_SMILES>
OC1(C=CCCC1=O)C([O-])=O

> <USER_SUPPLIED_SMILES>
C(=O)(C1(O)(C=CCCC(=O)1))[O-]

$$$$
