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3-(3-fluorophenyl)-1,2,4-thiadiazol-5(4H)-one
3-(3-fluorophenyl)-1,2,4-thiadiazol-5(4H)-one
ID: BP-11686
Supplier:BroadPharm

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SMILES:[nH]1c(nsc1=O)c1cc(F)ccc1	
FORMULA: C8H5FN2OS
MASS: 196.2015
EXACT MASS: 196.0106620
INTERATOMIC DISTANCES

              N   1      C   2      N   3      C   4      S   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.5987     0.0000 
   N   3    0.9706     0.5991     0.0000 
   C   4    0.6018     0.9708     0.9718     0.0000 
   S   5    0.9723     0.9706     0.6007     0.6010     0.0000 
   C   6    1.0639     0.5974     1.0667     1.5495     1.5502     0.0000 
   O   7    1.0671     1.5478     1.5486     0.5950     1.0655     2.1043 
   C   8    1.2477     1.0377     1.6040     1.8333     1.9970     0.6000 
   C   9    1.8486     1.5863     2.1059     2.4311     2.5568     1.0399 
   F  10    2.2158     2.0740     2.6325     2.8167     3.0301     1.5840 
   C  11    1.6024     1.0375     1.2510     1.9975     1.8350     0.6011 
   C  12    2.1049     1.5869     1.8519     2.5576     2.4328     1.0417 
   C  13    2.2035     1.7995     2.2055     2.7389     2.7393     1.2021 

              O   7      C   8      C   9      F  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    2.3050     0.0000 
   C   9    2.9054     0.6011     0.0000 
   F  10    3.2234     1.0363     0.5959     0.0000 
   C  11    2.5829     1.0399     1.2000     1.7959     0.0000 
   C  12    3.1307     1.2021     1.0398     1.5840     0.6010     0.0000 
   C  13    3.2690     1.0417     0.6010     1.0363     1.0398     0.6000 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   N   1   -0.1812385258
   C   2    0.1736675384
   N   3   -0.1853138868
   C   4    0.3293110609
   S   5    0.0768155694
   C   6    0.0387504498
   O   7   -0.2560207904
   C   8    0.0327020856
   C   9    0.1402425030
   F  10   -0.2041705242
   C  11    0.0032108516
   C  12    0.0024038057
   C  13    0.0296398628


BOND ANGLES
   2    1    4  Car  Nar  Car    107.936
   1    2    3  Nar  Car  Nar    108.261
   1    2    6  Nar  Car  Car    125.606
   3    2    6  Nar  Car  Car    126.133
   2    3    5  Car  Nar   S2    108.000
   1    4    5  Nar  Car   S2    107.872
   1    4    7  Nar  Car   O2    126.155
   5    4    7   S2  Car   O2    125.973
   3    5    4  Nar   S2  Car    107.932
   2    6    8  Car  Car  Car    120.145
   2    6   11  Car  Car  Car    119.917
   8    6   11  Car  Car  Car    119.939
   6    8    9  Car  Car  Car    119.939
   8    9   10  Car  Car    F    119.939
   8    9   13  Car  Car  Car    120.118
  10    9   13    F  Car  Car    119.944
   6   11   12  Car  Car  Car    120.118
  11   12   13  Car  Car  Car    119.944
   9   13   12  Car  Car  Car    119.944


TORSION ANGLES
   3    2    1    4      0.026
   6    2    1    4    179.974
   5    3    2    1      0.026
   5    3    2    6    179.974
   5    4    1    2      0.026
   7    4    1    2    179.974
   3    5    4    1      0.026
   3    5    4    7    179.974
   8    6    2    1      0.026
   8    6    2    3    179.974
  11    6    2    1    179.974
  11    6    2    3      0.026
   9    8    6    2    179.974
   9    8    6   11      0.026
  10    9    8    6    179.974
  13    9    8    6      0.026
  12   11    6    2    179.974
  12   11    6    8      0.026
  13   12   11    6      0.026
   9   13   12   11      0.026
   2    3    5    4      0.026
   8    9   13   12      0.026
  10    9   13   12    179.974