HMDB0303243
     RDKit          3D
Isopropyl isothiocyanate
 13 12  0  0  0  0  0  0  0  0999 V2000
   -1.4068   -0.7990   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -0.1271   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316    1.2364    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450   -1.0178   -0.1258 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.5080    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863   -0.5556    0.2581 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394   -0.2966   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   -0.8318    0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904   -1.8538   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623   -0.0065   -1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322    1.2684    1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270    1.5832    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753    1.9082   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
M  END