C19H29N3O8S
APtclcactv03241713432D 0   0.00000     0.00000
 
 60 59  0  0  0  0  0  0  0  0999 V2000
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    4.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9781   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    3.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    3.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    2.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    3.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    3.7249    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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
M  CHG  3  21   1  24  -1  31  -1
M  END
> <UNIQUE_SMILES>
CCCCCC(O)C(CC=O)SCC(NC(=O)CCC([N+])C([O-])=O)C(=O)NCC([O-])=O

> <USER_SUPPLIED_SMILES>
CCCCCC(O)C(CC=O)SCC(NC(=O)CCC([N+])C(=O)[O-])C(=O)NCC(=O)[O-]

$$$$
