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3-phenyl-1,2,4-thiadiazol-5(4H)-one
3-phenyl-1,2,4-thiadiazol-5(4H)-one
ID: BP-11692
Supplier:BroadPharm

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SMILES:[nH]1c(nsc1=O)c1ccccc1	
FORMULA: C8H6N2OS
MASS: 178.2110
EXACT MASS: 178.0200838
INTERATOMIC DISTANCES

              N   1      C   2      N   3      C   4      S   5      O   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 
   O   6    1.0671     1.5478     1.5486     0.5950     1.0655     0.0000 
   C   7    1.0639     0.5974     1.0667     1.5495     1.5502     2.1043 
   C   8    1.2477     1.0377     1.6040     1.8333     1.9970     2.3050 
   C   9    1.6024     1.0375     1.2510     1.9975     1.8350     2.5829 
   C  10    1.8486     1.5863     2.1059     2.4311     2.5568     2.9054 
   C  11    2.1049     1.5869     1.8519     2.5576     2.4328     3.1307 
   C  12    2.2035     1.7995     2.2055     2.7389     2.7393     3.2690 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.6000     0.0000 
   C   9    0.6011     1.0399     0.0000 
   C  10    1.0399     0.6011     1.2000     0.0000 
   C  11    1.0417     1.2021     0.6010     1.0398     0.0000 
   C  12    1.2021     1.0417     1.0398     0.6010     0.6000     0.0000 




ATOMIC CHARGES
   N   1   -0.1812394739
   C   2    0.1735964968
   N   3   -0.1853148349
   C   4    0.3293110574
   S   5    0.0768155659
   O   6   -0.2560207904
   C   7    0.0365177825
   C   8    0.0030665639
   C   9    0.0030665639
   C  10    0.0000992843
   C  11    0.0000992843
   C  12    0.0000025002


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


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