C14H23N2O5S
APtclcactv03241713502D 0   0.00000     0.00000
 
 45 44  0  0  0  0  0  0  0  0999 V2000
   14.1244    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8450    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3450    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.8144   -0.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4344    0.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    1.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    1.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -0.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -0.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    1.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    1.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -0.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -0.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.1299    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
 14 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  2  0  0  0  0
 20 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  CHG  2  15   1  22  -1
M  END
> <UNIQUE_SMILES>
CCCCCC(O)C(CC=O)SCC([N+])C(=O)NCC([O-])=O

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

$$$$
