C6H8NO4PS
APtclcactv03231719493D 0   0.00000     0.00000
 
 21 21  0  0  0  0  0  0  0  0999 V2000
    2.1863    2.4288    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226    0.9891   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469    0.6608   -0.6236 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390   -0.5895   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590   -1.4304    0.1110 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688   -0.0004    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572    0.0831    1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -0.0221    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408    0.0571    0.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048   -0.0596   -0.1470 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756   -1.4281   -0.8987 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4028    0.0203    0.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687    1.1153   -1.1743 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5762    2.6774   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026    2.5766    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647    3.0738    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290   -0.9919   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916   -0.7341    1.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964    1.0355    1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315    0.7951   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -0.9745   -0.2668 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  2  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
  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
 10 13  1  0  0  0  0
  2  6  2  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  4 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
M  CHG  2  11  -1  13  -1
M  END
> <UNIQUE_SMILES>
CC1=C(CCO[P]([O-])([O-])=O)SC=N1

> <USER_SUPPLIED_SMILES>
CC1(N=CSC(CCOP([O-])(=O)[O-])=1)

$$$$
