C16H15N5O10S
APtclcactv03241713442D 0   0.00000     0.00000
 
 47 47  0  0  0  0  0  0  0  0999 V2000
    3.7321   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.1900    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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
 10 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
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 24 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 21 29  2  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 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
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  CHG  7   3  -1  15   1  18  -1  25   1  26  -1  30   1  31  -1
M  END
> <UNIQUE_SMILES>
[N+]C(CCC(=O)NC(CSC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC([O-])=O)C([O-])=O

> <USER_SUPPLIED_SMILES>
C(=O)([O-])CNC(=O)C(NC(=O)CCC([N+])C(=O)[O-])CSC1(C=CC([N+]([O-])=O)=CC([N+]([O-])=O)=1)

$$$$
