
 riluzole

 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.6678    0.8971   -0.0327 C   0  0  0  0  0
   -0.4183    1.5222    0.0477 C   0  0  0  0  0
    0.7529    0.7438   -0.0030 C   0  0  0  0  0
    0.6300   -0.6407   -0.1154 C   0  0  0  0  0
   -0.6225   -1.2813   -0.1950 C   0  0  0  0  0
   -1.7743   -0.4874   -0.1728 C   0  0  0  0  0
   -3.0589   -0.9473   -0.2593 O   0  0  0  0  0
   -3.2507   -2.2375   -0.8163 C   0  0  0  0  0
   -2.8188   -3.1959    0.0294 F   0  0  0  0  0
   -4.5711   -2.4267   -1.0273 F   0  0  0  0  0
   -2.6146   -2.3610   -1.9999 F   0  0  0  0  0
    2.2066   -1.3341   -0.1364 S   0  0  0  0  0
    2.8986    0.2313   -0.0340 C   0  0  0  0  0
    2.0492    1.2230    0.0489 N   0  0  0  0  0
    4.2278    0.4070   -0.0257 N   0  0  0  0  0
   -2.5669    1.5100    0.0001 H   0  0  0  0  0
   -0.3426    2.6008    0.1397 H   0  0  0  0  0
   -0.6552   -2.3633   -0.2712 H   0  0  0  0  0
    4.5529    1.3142    0.2861 H   0  0  0  0  0
    4.8172   -0.3712    0.2458 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3 14  1  0  0  0
  3  4  2  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  8 11  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 19  1  0  0  0
 15 20  1  0  0  0
M  END

>  <Chemical Name>
riluzole

>  <PubChem CID>
5070

>  <Formula>
C8H5F3N2OS

>  <Molecular Weight>
234.196000

>  <IUPAC Name>
6-(trifluoromethoxy)-1,3-benzothiazol-2-amine

>  <XlogP>
3.600

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC2=C(C=C1OC(F)(F)F)SC(=N2)N

>  <Isomeric SMILES>
C1=CC2=C(C=C1OC(F)(F)F)SC(=N2)N

>  <InChI Std. ID>
InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)

>  <InChI Key>
FTALBRSUTCGOEG-UHFFFAOYSA-N

