HMDB0038444
     RDKit          3D
1-Isothiocyanato-3-phenylpropane
 23 23  0  0  0  0  0  0  0  0999 V2000
    4.8854    1.7663   -0.3150 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655    0.6512    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780   -0.3652    0.7497 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509   -1.2535   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913   -0.7050   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -0.5777    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8975   -0.0633    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009   -0.8277    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412   -0.2439   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020    1.1354   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970    1.9135    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867    1.3127    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781   -1.4915   -1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589   -2.2312    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    0.2345   -1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593   -1.4370   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194   -1.6003    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768    0.0639    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524   -1.9020    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076   -0.8746   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3877    1.5466   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431    2.9868    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333    1.9619    0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
M  END