HMDB0032580
     RDKit          3D
4-Hydroxybenzyl isothiocyanate
 18 18  0  0  0  0  0  0  0  0999 V2000
   -3.3309    0.8091    0.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231    0.3337    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593    0.9402   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300    0.4366   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -0.6154   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411   -1.0863   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460   -0.3334    0.7173 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969    0.9306    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200    2.5226    0.5029 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -1.1903    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665   -0.7231    0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882    1.5755   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432    1.7729   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065    0.9118   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449   -2.1577    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.9095   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599   -2.0149    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416   -1.2025    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  2  0
  5 10  1  0
 10 11  2  0
 11  2  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
  6 15  1  0
  6 16  1  0
 10 17  1  0
 11 18  1  0
M  END