HMDB0245253
     RDKit          3D
5-Mercapto-2-nitro-benzoic acid
 18 18  0  0  0  0  0  0  0  0999 V2000
   -3.0625   -0.3006   -0.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626   -0.8164   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -2.1503   -0.8796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457   -0.2224   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779   -1.0344   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578   -0.5896   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823   -1.6301   -0.6419 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885    0.7120    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110    1.5155    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182    1.0636    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5657    1.9763    0.4924 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3591    2.8608    1.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8014    2.0506   -0.0593 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.9020   -2.8511   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219   -2.0597   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198   -2.1265    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    1.0685    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085    2.5338    0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10  4  1  0
  3 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
M  CHG  2  11   1  13  -1
M  END