HMDB0032341
     RDKit          3D
Isoamyl isothiocyanate
 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.4508   -0.2520    1.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082    0.2833    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -0.3918   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638    0.0811    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418    0.5730   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707    0.3396   -1.0180 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750    0.2904    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313   -0.4680    1.2618 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -0.6071    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567    0.5505    2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598   -1.1336    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510    1.3742    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887   -1.4447   -0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214    0.0870   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096   -0.4763   -1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831    0.5939    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -1.0244    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    1.6369   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -0.0118   -1.9698 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
M  END