C9H15O9
APtclcactv03241713312D 0   0.00000     0.00000
 
 33 33  0  0  0  0  0  0  0  0999 V2000
    3.4030   -1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3671    1.6550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.6860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.6860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -1.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    0.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    0.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
  5 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  CHG  1  11  -1
M  END
> <UNIQUE_SMILES>
OCC(O)C(O)C1OC(O)(CC(O)C1O)C([O-])=O

> <USER_SUPPLIED_SMILES>
C(O)C(O)C([CH]1(OC(C([O-])=O)(O)CC(C1O)O))O

$$$$
