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2-THIOBENZYL NICOTINIC ACID
2-THIOBENZYL NICOTINIC ACID ID: B184444
CAS:112811-90-2
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(c(SCc2ccccc2)nccc1)C(=O)O	
FORMULA: C13H11NO2S
MASS: 245.2969
EXACT MASS: 245.0510496
INTERATOMIC DISTANCES

              C   1      C   2      C   3      S   4      N   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7458     0.0000 
   C   3    0.7396     1.2894     0.0000 
   S   4    1.2864     0.7426     1.4875     0.0000 
   N   5    1.2885     0.7463     1.9673     1.2958     0.0000 
   O   6    1.2931     1.9764     0.7500     2.2375     2.5815     0.0000 
   C   7    1.9673     1.2864     2.2333     0.7458     1.4951     2.9833 
   O   8    1.2876     1.4942     0.7442     1.2951     2.2404     1.2885 
   C   9    0.7504     1.2956     1.2875     1.9728     1.4875     1.4900 
   C  10    2.5707     1.9610     2.6800     1.2843     2.2342     3.4125 
   C  11    1.4879     1.2875     2.2275     1.9678     0.7354     2.6843 
   C  12    3.2302     2.5635     3.4002     1.9581     2.6789     4.1389 
   C  13    2.6699     2.2192     2.5707     1.4766     2.6785     3.2416 
   C  14    1.2875     1.4879     1.9612     2.2305     1.2822     2.2296 
   C  15    3.3918     2.9598     3.2300     2.2171     3.4035     3.8570 
   C  16    3.8570     3.2334     3.9321     2.5707     3.4094     4.6468 
   C  17    3.9252     3.3977     3.8591     2.6729     3.7179     4.5234 

              C   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    1.9778     0.0000 
   C   9    2.5820     1.9711     0.0000 
   C  10    0.7391     2.2375     3.2425     0.0000 
   C  11    2.2305     2.6843     1.2894     2.9696     0.0000 
   C  12    1.2771     2.9750     3.8591     0.7375     3.3977     0.0000 
   C  13    1.2792     1.9686     3.4031     0.7396     3.3970     1.2822 
   C  14    2.6816     2.5750     0.7396     3.4031     0.7458     3.9252 
   C  15    1.9573     2.5686     4.1314     1.2834     4.1277     1.4864 
   C  16    1.9610     3.4117     4.5228     1.2864     4.1341     0.7468 
   C  17    2.2229     3.2416     4.6411     1.4838     4.4534     1.2875 

              C  13      C  14      C  15      C  16      C  17
              -------------------------------------------------------
   C  13    0.0000 
   C  14    3.7071     0.0000 
   C  15    0.7406     4.4477     0.0000 
   C  16    1.4875     4.6382     1.2931     0.0000 
   C  17    1.2885     4.8678     0.7500     0.7432     0.0000 



ATOMIC CHARGES
   C   1    0.1032349424
   C   2    0.1133333434
   C   3    0.3897028322
   S   4   -0.0899391947
   N   5   -0.2374161894
   O   6   -0.2404783598
   C   7    0.0898354493
   O   8   -0.2404783598
   C   9    0.0102084706
   C  10   -0.0109438780
   C  11    0.0994231866
   C  12   -0.0033997445
   C  13   -0.0033997445
   C  14    0.0209272876
   C  15   -0.0002953466
   C  16   -0.0002953466
   C  17   -0.0000193483


BOND ANGLES
   2    1    3  Car  Car  Cac    120.466
   2    1    9  Car  Car  Car    119.982
   3    1    9  Cac  Car  Car    119.553
   1    2    4  Car  Car   S3    119.589
   1    2    5  Car  Car  Nar    119.430
   4    2    5   S3  Car  Nar    120.981
   1    3    6  Car  Cac O.co2    120.466
   1    3    8  Car  Cac O.co2    120.386
   6    3    8 O.co2  Cac O.co2    119.148
   2    4    7  Car   S3   C3    119.589
   2    5   11  Car  Nar  Car    120.662
   4    7   10   S3   C3  Car    119.746
   1    9   14  Car  Car  Car    119.553
   7   10   12   C3  Car  Car    119.746
   7   10   13   C3  Car  Car    119.789
  12   10   13  Car  Car  Car    120.466
   5   11   14  Nar  Car  Car    119.908
  10   12   16  Car  Car  Car    120.143
  10   13   15  Car  Car  Car    120.228
   9   14   11  Car  Car  Car    120.466
  13   15   17  Car  Car  Car    119.627
  12   16   17  Car  Car  Car    119.556
  15   17   16  Car  Car  Car    119.981


TORSION ANGLES
   4    2    1    3      0.026
   4    2    1    9    179.974
   5    2    1    3    179.974
   5    2    1    9      0.026
   6    3    1    2    179.974
   6    3    1    9      0.026
   8    3    1    2      0.026
   8    3    1    9    179.974
   7    4    2    1    179.974
   7    4    2    5      0.026
  11    5    2    1      0.026
  11    5    2    4    179.974
  10    7    4    2    179.974
  14    9    1    2      0.026
  14    9    1    3    179.974
  12   10    7    4    179.974
  13   10    7    4      0.026
   5   11   14    9      0.026
  16   12   10    7    179.974
  16   12   10   13      0.026
  15   13   10    7    179.974
  15   13   10   12      0.026
  11   14    9    1      0.026
  17   15   13   10      0.026
  17   16   12   10      0.026
  16   17   15   13      0.026
  14   11    5    2      0.026
  12   16   17   15      0.026