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3-cyclohexyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
3-cyclohexyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
ID: BP-11643
Supplier:BroadPharm

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SMILES:c12n(c(nn2)C2CCCCC2)cccc1C(=O)O	
FORMULA: C13H15N3O2
MASS: 245.2771
EXACT MASS: 245.1164267
INTERATOMIC DISTANCES

              C   1      N   2      C   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.6000     0.0000 
   C   3    0.6010     1.0398     0.0000 
   N   4    0.6009     0.9727     1.0975     0.0000 
   N   5    0.9724     0.9724     1.5654     0.6025     0.0000 
   C   6    0.9693     0.5996     1.5380     0.9708     0.5991     0.0000 
   C   7    1.0398     1.5878     0.6000     1.3036     1.8789     2.0063 
   C   8    1.0398     0.6010     1.2000     1.5409     1.5654     1.0979 
   C   9    1.0375     1.1985     0.5975     1.6193     1.9853     1.7890 
   C  10    1.1985     1.0375     1.0378     1.7908     1.9853     1.6188 
   C  11    1.4965     0.9693     2.0063     1.5708     1.1397     0.6000 
   O  12    1.2633     1.8631     1.0733     1.2393     1.8395     2.1367 
   O  13    1.5236     1.9865     0.9509     1.8823     2.4361     2.4836 
   C  14    1.6840     1.0845     2.0638     1.9420     1.6368     1.0399 
   C  15    2.0063     1.5380     2.5561     1.9419     1.3933     1.0398 
   C  16    2.5309     2.0063     3.0453     2.5251     1.9903     1.5878 
   C  17    2.2838     1.6840     2.6456     2.5251     2.1677     1.5879 
   C  18    2.6456     2.0638     3.0831     2.7708     2.3106     1.8000 

              C   7      C   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.8000     0.0000 
   C   9    1.0378     1.0378     0.0000 
   C  10    1.5865     0.5975     0.6000     0.0000 
   C  11    2.5309     1.1939     2.1214     1.7890     0.0000 
   O  12    0.5975     2.2141     1.6054     2.1101     2.7167     0.0000 
   O  13    0.5994     2.0382     1.0561     1.6554     2.9552     1.0746 
   C  14    2.6456     0.9692     2.0040     1.5350     0.6011     2.9474 
   C  15    3.0453     1.7927     2.7142     2.3889     0.6010     3.1578 
   C  16    3.5684     2.1245     3.1220     2.7142     1.0398     3.7238 
   C  17    3.2341     1.4964     2.5291     2.0040     1.0399     3.5471 
   C  18    3.6504     2.0063     3.0431     2.5535     1.2000     3.8949 

              O  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   C  14    2.9692     0.0000 
   C  15    3.5068     1.0417     0.0000 
   C  16    3.9928     1.2021     0.6000     0.0000 
   C  17    3.5301     0.6000     1.2021     1.0417     0.0000 
   C  18    4.0029     1.0399     1.0398     0.6010     0.6011     0.0000 




ATOMIC CHARGES
   C   1    0.1764717783
   N   2   -0.2757302887
   C   3    0.1159202265
   N   4   -0.1285082810
   N   5   -0.1330079805
   C   6    0.1466630800
   C   7    0.3907348843
   C   8    0.0825958953
   C   9    0.0112336930
   C  10    0.0193861326
   C  11    0.0591245541
   O  12   -0.2404396479
   O  13   -0.2404396479
   C  14    0.0075459943
   C  15    0.0075459943
   C  16    0.0004399094
   C  17    0.0004399094
   C  18    0.0000237948


BOND ANGLES
   2    1    3  Nar  Car  Car    119.944
   2    1    4  Nar  Car  Nar    108.182
   3    1    4  Car  Car  Nar    131.875
   1    2    6  Car  Nar  Car    107.800
   1    2    8  Car  Nar  Car    119.944
   6    2    8  Car  Nar  Car    132.256
   1    3    7  Car  Car  Cac    119.944
   1    3    9  Car  Car  Car    119.917
   7    3    9  Cac  Car  Car    120.140
   1    4    5  Car  Nar  Nar    107.811
   4    5    6  Nar  Nar  Car    107.778
   2    6   11  Nar  Car   C3    107.800
   2    6    5  Nar  Car  Nar    108.429
   5    6   11  Nar  Car   C3    143.771
   3    7   12  Car  Cac O.co2    127.349
   3    7   13  Car  Cac O.co2    104.908
  12    7   13 O.co2  Cac O.co2    127.743
   2    8   10  Nar  Car  Car    119.917
   3    9   10  Car  Car  Car    120.140
   8   10    9  Car  Car  Car    120.140
   6   11   14  Car   C3   C3    119.939
   6   11   15  Car   C3   C3    119.944
  14   11   15   C3   C3   C3    120.118
  11   14   17   C3   C3   C3    119.939
  11   15   16   C3   C3   C3    119.944
  15   16   18   C3   C3   C3    119.944
  14   17   18   C3   C3   C3    119.939
  16   18   17   C3   C3   C3    120.118


TORSION ANGLES
   6    2    1    3    179.974
   6    2    1    4      0.026
   8    2    1    3      0.026
   8    2    1    4    179.974
   7    3    1    2    179.974
   7    3    1    4      0.026
   9    3    1    2      0.026
   9    3    1    4    179.974
   5    4    1    2      0.026
   5    4    1    3    179.974
   6    5    4    1      0.026
  11    6    2    1    179.974
  11    6    2    8      0.026
   5    6    2    1      0.026
   5    6    2    8    179.974
  12    7    3    1      0.026
  12    7    3    9    179.974
  13    7    3    1    179.974
  13    7    3    9      0.026
  10    8    2    1      0.026
  10    8    2    6    179.974
  10    9    3    1      0.026
  10    9    3    7    179.974
   8   10    9    3      0.026
  14   11    6    2      0.026
  14   11    6    5    179.974
  15   11    6    2    179.974
  15   11    6    5      0.026
  17   14   11    6    179.974
  17   14   11   15      0.026
  16   15   11    6    179.974
  16   15   11   14      0.026
  18   16   15   11      0.026
  18   17   14   11      0.026
  17   18   16   15      0.026
   4    5    6    2      0.026
   4    5    6   11    179.974
   2    8   10    9      0.026
  16   18   17   14      0.026