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[4-(3-Chloro-phenoxy)-cyclohexyl]-methyl-amine 1HCl salt
[4-(3-Chloro-phenoxy)-cyclohexyl]-methyl-amine 1HCl salt ID: B204092
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1c(OC2CCC(NC)CC2)cccc1Cl	
FORMULA: C13H18ClNO
MASS: 239.7411
EXACT MASS: 239.1076919
INTERATOMIC DISTANCES

              C   1      C   2      O   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.5975     0.0000 
   O   3    1.0375     0.6010     0.0000 
   C   4    0.6010     1.0375     1.5869     0.0000 
   N   5    3.3305     2.7421     2.3914     3.7381     0.0000 
   C   6    1.5829     1.0375     0.5975     2.0750     1.7939     0.0000 
  Cl   7    1.0375     1.5829     2.0750     0.5975     4.3149     2.6090 
   C   8    2.7435     2.1600     1.7960     3.1698     0.5954     1.1985 
   C   9    1.7960     1.1985     1.0378     2.1600     1.5821     0.6000 
   C  10    2.0750     1.5869     1.0375     2.6131     1.5805     0.6010 
   C  11    2.3970     1.7995     1.5863     2.7474     1.0334     1.0398 
   C  12    2.6090     2.0750     1.5829     3.1125     1.0341     1.0375 
   C  13    1.2000     1.0378     1.5863     1.0398     3.1084     1.7960 
   C  14    1.0378     0.6000     1.0398     1.1985     2.6085     1.1985 
   C  15    1.0398     1.1985     1.7995     0.6000     3.6412     2.1600 
   C  16    3.7391     3.1698     2.7435     4.1931     0.5989     2.1600 

             Cl   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
  Cl   7    0.0000 
   C   8    3.7391     0.0000 
   C   9    2.7435     1.0375     0.0000 
   C  10    3.1125     1.0378     1.0398     0.0000 
   C  11    3.3358     0.5975     0.6010     1.2000     0.0000 
   C  12    3.6416     0.6000     1.1985     0.5975     1.0378     0.0000 
   C  13    1.5863     2.6090     1.5829     2.3970     2.0750     2.7435 
   C  14    1.7960     2.0750     1.0375     1.7995     1.5869     2.1600 
   C  15    1.0378     3.1125     2.0750     2.7474     2.6131     3.1698 
   C  16    4.7527     1.0375     2.0750     1.7960     1.5829     1.1985 

              C  13      C  14      C  15      C  16
              --------------------------------------------
   C  13    0.0000 
   C  14    0.5975     0.0000 
   C  15    0.6010     1.0375     0.0000 
   C  16    3.6416     3.1125     4.1500     0.0000 



ATOMIC CHARGES
   C   1    0.0482741264
   C   2    0.1392171376
   O   3   -0.4791451979
   C   4    0.0606880444
   N   5   -0.2179424237
   C   6    0.1659903112
  Cl   7   -0.0821416355
   C   8    0.0730703660
   C   9    0.0449508663
   C  10    0.0449508663
   C  11    0.0210821437
   C  12    0.0210821437
   C  13    0.0039777791
   C  14    0.0369502432
   C  15    0.0115963587
   C  16    0.1073988707


BOND ANGLES
   2    1    4  Car  Car  Car    119.917
   1    2    3  Car  Car   O3    119.917
   1    2   14  Car  Car  Car    120.140
   3    2   14   O3  Car  Car    119.944
   2    3    6  Car   O3   C3    119.917
   1    4    7  Car  Car   Cl    119.917
   1    4   15  Car  Car  Car    119.944
   7    4   15   Cl  Car  Car    120.140
   8    5   16   C3   N3   C3    120.614
   3    6    9   O3   C3   C3    120.140
   3    6   10   O3   C3   C3    119.917
   9    6   10   C3   C3   C3    119.944
   5    8   12   N3   C3   C3    119.790
   5    8   11   N3   C3   C3    120.070
  11    8   12   C3   C3   C3    120.140
   6    9   11   C3   C3   C3    119.944
   6   10   12   C3   C3   C3    119.917
   8   11    9   C3   C3   C3    119.917
   8   12   10   C3   C3   C3    120.140
  14   13   15  Car  Car  Car    119.917
   2   14   13  Car  Car  Car    120.140
   4   15   13  Car  Car  Car    119.944


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


CHIRAL ATOMS
   9   11    8   12      0.026
   9   11    8   12      0.026