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3-(3-chlorophenyl)-1,2,4-thiadiazol-5(4H)-one
3-(3-chlorophenyl)-1,2,4-thiadiazol-5(4H)-one
ID: BP-11683
Supplier:BroadPharm

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SMILES:[nH]1c(nsc1=O)c1cc(Cl)ccc1	
FORMULA: C8H5ClN2OS
MASS: 212.6561
EXACT MASS: 211.9811115
INTERATOMIC DISTANCES

              N   1      C   2      N   3      C   4      S   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.6025     0.0000 
   N   3    0.9727     0.5991     0.0000 
   C   4    0.5990     0.9708     0.9718     0.0000 
   S   5    0.9719     0.9706     0.6007     0.6010     0.0000 
   C   6    1.0681     0.5975     1.0667     1.5496     1.5502     0.0000 
   O   7    1.0671     1.5519     1.5525     0.5991     1.0690     2.1084 
   C   8    1.2513     1.0378     1.6040     1.8334     1.9970     0.6000 
   C   9    1.8522     1.5863     2.1059     2.4311     2.5568     1.0398 
  Cl  10    2.2187     2.0740     2.6325     2.8167     3.0301     1.5840 
   C  11    1.6064     1.0375     1.2510     1.9975     1.8350     0.6010 
   C  12    2.1049     1.5829     1.8483     2.5536     2.4291     1.0375 
   C  13    2.2035     1.7960     2.2025     2.7351     2.7360     1.1985 

              O   7      C   8      C   9     Cl  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    2.3087     0.0000 
   C   9    2.9090     0.6010     0.0000 
  Cl  10    3.2267     1.0363     0.5959     0.0000 
   C  11    2.5870     1.0398     1.2000     1.7959     0.0000 
   C  12    3.1307     1.1985     1.0378     1.5826     0.5975     0.0000 
   C  13    3.2690     1.0375     0.5975     1.0342     1.0378     0.6000 

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



ATOMIC CHARGES
   N   1   -0.1812391223
   C   2    0.1736229491
   N   3   -0.1853144833
   C   4    0.3293110587
   S   5    0.0768155672
   C   6    0.0373565550
   O   7   -0.2560207904
   C   8    0.0144599162
   C   9    0.0577698884
  Cl  10   -0.0822431793
   C  11    0.0031202848
   C  12    0.0009648047
   C  13    0.0113965512


BOND ANGLES
   2    1    4  Car  Nar  Car    107.805
   1    2    3  Nar  Car  Nar    108.101
   1    2    6  Nar  Car  Car    125.771
   3    2    6  Nar  Car  Car    126.128
   2    3    5  Car  Nar   S2    108.000
   1    4    5  Nar  Car   S2    108.162
   1    4    7  Nar  Car   O2    125.906
   5    4    7   S2  Car   O2    125.932
   3    5    4  Nar   S2  Car    107.932
   2    6    8  Car  Car  Car    120.140
   2    6   11  Car  Car  Car    119.917
   8    6   11  Car  Car  Car    119.944
   6    8    9  Car  Car  Car    119.944
   8    9   10  Car  Car   Cl    119.944
   8    9   13  Car  Car  Car    119.917
  10    9   13   Cl  Car  Car    120.140
   6   11   12  Car  Car  Car    119.917
  11   12   13  Car  Car  Car    120.140
   9   13   12  Car  Car  Car    120.140


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