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Products Information


ID: 1701407881
Supplier:Focus Synthesis LLC.

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SMILES:c1(sc2c(c1)cccc2OC)B(O)O	
FORMULA: C9H9BO3S
MASS: 208.0420
EXACT MASS: 208.0365455
INTERATOMIC DISTANCES

              C   1      S   2      C   3      C   4      B   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   S   2    0.8278     0.0000 
   C   3    1.3361     0.8262     0.0000 
   C   4    0.8225     1.3375     1.3378     0.0000 
   B   5    0.8250     1.4685     2.1344     1.4702     0.0000 
   C   6    1.3363     1.3375     0.8250     0.8301     2.1378     0.0000 
   C   7    2.1567     1.5170     0.8305     2.1213     2.9345     1.4280 
   O   8    1.4814     2.2459     2.8106     1.8125     0.8300     2.6132 
   O   9    1.4758     1.8044     2.6014     2.2378     0.8201     2.8040 
   O  10    2.5944     1.8063     1.4342     2.7692     3.2707     2.1835 
   C  11    2.1472     2.1184     1.4321     1.5075     2.9275     0.8233 
   C  12    2.7295     2.4673     1.6538     2.2280     3.5476     1.4250 
   C  13    2.7332     2.2348     1.4333     2.4653     3.5505     1.6466 
   C  14    3.3629     2.6053     2.1043     3.4276     4.0738     2.7342 

              C   7      O   8      O   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    3.6363     0.0000 
   O   9    3.3178     1.3125     0.0000 
   O  10    0.8250     4.0504     3.4678     0.0000 
   C  11    1.6500     3.3159     3.6210     2.4750     0.0000 
   C  12    1.4280     4.0336     4.1597     2.1807     0.8233     0.0000 
   C  13    0.8233     4.1693     4.0313     1.4259     1.4280     0.8250 
   C  14    1.3127     4.8359     4.2951     0.8277     2.8052     2.2768 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    1.4529     0.0000 



ATOMIC CHARGES
   C   1    0.0000000000
   S   2    0.0000000000
   C   3    0.0000000000
   C   4    0.0000000000
   B   5    0.0000000000
   C   6    0.0000000000
   C   7    0.0000000000
   O   8    0.0000000000
   O   9    0.0000000000
   O  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000


BOND ANGLES
   2    1    4   S2  Car  Car    108.281
   2    1    5   S2  Car   B2    125.372
   4    1    5  Car  Car   B2    126.347
   1    2    3  Car   S2  Car    107.759
   2    3    7   S2  Car  Car    132.606
   2    3    6   S2  Car  Car    108.189
   6    3    7  Car  Car  Car    119.205
   1    4    6  Car  Car  Car    107.913
   1    5    8  Car   B2   O3    127.042
   1    5    9  Car   B2   O3    127.569
   8    5    9   O3   B2   O3    105.389
   4    6   11  Car  Car  Car    131.496
   3    6    4  Car  Car  Car    107.859
   3    6   11  Car  Car  Car    120.645
   3    7   10  Car  Car   O3    120.073
   3    7   13  Car  Car  Car    120.150
  10    7   13   O3  Car  Car    119.777
   7   10   14  Car   O3   C3    105.167
   6   11   12  Car  Car  Car    119.863
  11   12   13  Car  Car  Car    120.069
   7   13   12  Car  Car  Car    120.069


TORSION ANGLES
   3    2    1    4      0.026
   3    2    1    5    179.974
   7    3    2    1    179.974
   6    3    2    1      0.026
   6    4    1    2      0.026
   6    4    1    5    179.974
   8    5    1    2    179.974
   8    5    1    4      0.026
   9    5    1    2      0.026
   9    5    1    4    179.974
  11    6    4    1    179.974
   3    6    4    1      0.026
  10    7    3    2      0.026
  10    7    3    6    179.974
  13    7    3    2    179.974
  13    7    3    6      0.026
  14   10    7    3    179.974
  14   10    7   13      0.026
  12   11    6    4    179.974
  12   11    6    3      0.026
  13   12   11    6      0.026
  12   13    7    3      0.026
  12   13    7   10    179.974
   2    3    6    4      0.026
   2    3    6   11    179.974
   7    3    6    4    179.974
   7    3    6   11      0.026
   7   13   12   11      0.026