C7H8O6
APtclcactv03241713292D 0   0.00000     0.00000
 
 21 20  0  0  0  0  0  0  0  0999 V2000
    2.8660    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0950    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0950    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.4050    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  2  0  0  0  0
  4 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  CHG  2   8  -1  12  -1
M  END
> <UNIQUE_SMILES>
OC(CCC([O-])=O)CC(=O)C([O-])=O

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

$$$$
