HMDB0038435
     RDKit          3D
1-Isothiocyanato-4-methylpentane
 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.5987   -0.4366   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497   -0.0668    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085    1.3988    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -0.5363   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604   -0.2491   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866   -0.9394    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954   -0.6523    0.6983 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.4654    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364    1.9933    0.1522 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.1030   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440   -1.5477   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463    0.0682    0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305   -0.6098    1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1037    1.7057    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    1.7090    1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019    1.9939   -0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235   -0.1260   -1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201   -1.6422   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7512   -0.6681   -1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027    0.8131   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -0.5513    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015   -2.0189    0.3995 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  1  0
  7  8  2  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
M  END