HMDB0031328
     RDKit          3D
1-Isothiocyanatobutane
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.7741    0.2903   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9999   -0.6898    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -1.1982   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703   -0.0819   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484    0.6135    0.5515 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072    1.5997    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266    3.1724    0.2334 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727    0.3325   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066    1.3210    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610    0.0105   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561   -0.2289    1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045   -1.5383    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011   -1.9401    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730   -1.7276   -1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468    0.6143   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8977   -0.5495   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
M  END