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N-(4,6-dichloro-5-nitro-pyrimidin-2-yl)acetamide
N-(4,6-dichloro-5-nitro-pyrimidin-2-yl)acetamide ID: AN-3068
CAS:56145-04-1
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1nc(NC(=O)C)nc(Cl)c1[N+](=O)[O-]	301038
FORMULA: C6H4Cl2N4O3
MASS: 251.0270
EXACT MASS: 249.9660454
INTERATOMIC DISTANCES

             Cl   1     Cl   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    3.4641     0.0000 
   O   3    4.5826     3.0000     0.0000 
   O   4    1.7320     3.0000     5.1962     0.0000 
   O   5    3.0000     1.7321     4.5826     1.7320     0.0000 
   N   6    3.4642     3.4641     1.7320     4.5826     4.5827     0.0000 
   N   7    1.7321     3.0000     3.0000     3.0000     3.4641     1.7321 
   N   8    3.0000     1.7320     1.7321     3.4641     3.0000     1.7321 
   N   9    2.0000     2.0000     4.3590     1.0000     1.0000     4.0001 
   C  10    1.7321     1.7320     3.4641     1.7321     1.7321     3.0000 
   C  11    2.6458     2.6457     2.0000     3.6055     3.6056     1.0001 
   C  12    1.0001     2.6457     3.6055     2.0000     2.6458     2.6458 
   C  13    2.6458     1.0000     2.6458     2.6458     2.0000     2.6458 
   C  14    4.3590     3.6056     1.0000     5.2915     5.0001     1.0000 
   C  15    5.1962     4.5826     1.7320     6.2450     6.0000     1.7320 
   H  16    3.5192     4.0131     2.2901     4.8213     5.0105     0.6200 
   H  17    5.5323     4.5067     1.5200     6.4446     6.0320     2.1114 
   H  18    5.7415     5.1927     2.2900     6.8428     6.6200     2.2900 
   H  19    4.9156     4.7390     2.1114     6.1022     6.0320     1.5200 

              N   7      N   8      N   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    1.7320     0.0000 
   N   9    2.6458     2.6458     0.0000 
   C  10    1.7320     1.7320     1.0001     0.0000 
   C  11    1.0000     1.0000     3.0000     2.0000     0.0000 
   C  12    1.0000     2.0000     1.7321     1.0000     1.7320     0.0000 
   C  13    2.0000     1.0000     1.7321     1.0000     1.7320     1.7320 
   C  14    2.6458     2.0000     4.5826     3.6055     1.7321     3.4641 
   C  15    3.4641     3.0000     5.5678     4.5826     2.6458     4.3589 
   H  16    1.8397     2.2901     4.3434     3.3533     1.4158     2.8292 
   H  17    3.8121     3.0634     5.6973     4.7390     2.9083     4.6402 
   H  18    4.0130     3.6200     6.1810     5.1927     3.2380     4.9339 
   H  19    3.1995     3.0634     5.5055     4.5067     2.5121     4.1517 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.0000     0.0000 
   C  15    4.0000     1.0000     0.0000 
   H  16    3.1408     1.4158     1.8396     0.0000 
   H  17    4.0478     1.1766     0.6200     2.3470     0.0000 
   H  18    4.6200     1.6199     0.6200     2.2900     0.8768     0.0000 
   H  19    4.0477     1.1766     0.6200     1.4244     1.2399     0.8768 

              H  19
              -----------
   H  19    0.0000 



ATOMIC CHARGES
  Cl   1   -0.0549367701
  Cl   2   -0.0549367701
   O   3   -0.2757002081
   O   4   -0.5758794811
   O   5    0.0416415547
   N   6   -0.2546565900
   N   7   -0.1956006961
   N   8   -0.1956006961
   N   9    0.0859434740
   C  10    0.3459818533
   C  11    0.2245883347
   C  12    0.2129376868
   C  13    0.2129376868
   C  14    0.2162625986
   C  15    0.0125531703
   H  16    0.1576913936
   H  17    0.0322578197
   H  18    0.0322578197
   H  19    0.0322578197


BOND ANGLES
  11    6   14  Car  Nam   C2    120.001
  11    6   16  Car  Nam   HC    119.998
  14    6   16   C2  Nam   HC    120.001
  11    7   12  Car  Nar  Car    119.999
  11    8   13  Car  Nar  Car    120.001
   4    9    5   O-  Ntr   O2    120.001
   4    9   10   O-  Ntr  Car    120.001
   5    9   10   O2  Ntr  Car    119.998
   9   10   12  Ntr  Car  Car    119.998
   9   10   13  Ntr  Car  Car    120.001
  12   10   13  Car  Car  Car    120.001
   6   11    7  Nam  Car  Nar    120.001
   6   11    8  Nam  Car  Nar    119.998
   7   11    8  Nar  Car  Nar    120.001
   1   12    7   Cl  Car  Nar    120.001
   1   12   10   Cl  Car  Car    119.998
   7   12   10  Nar  Car  Car    120.001
   2   13    8   Cl  Car  Nar    120.001
   2   13   10   Cl  Car  Car    120.001
   8   13   10  Nar  Car  Car    119.999
   3   14    6   O2   C2  Nam    120.001
   3   14   15   O2   C2   C3    120.001
   6   14   15  Nam   C2   C3    119.999
  14   15   17   C2   C3   HC     90.001
  14   15   18   C2   C3   HC    179.974
  14   15   19   C2   C3   HC     89.999
  17   15   18   HC   C3   HC     90.000
  17   15   19   HC   C3   HC    179.974
  18   15   19   HC   C3   HC     90.000


TORSION ANGLES
  14    6   11    7    179.974
  14    6   11    8      0.026
  16    6   11    7      0.026
  16    6   11    8    179.974
  11    6   14    3      0.026
  11    6   14   15    179.974
  16    6   14    3    179.974
  16    6   14   15      0.026
  12    7   11    6    179.974
  12    7   11    8      0.026
  11    7   12    1    179.974
  11    7   12   10      0.026
  13    8   11    6    179.974
  13    8   11    7      0.026
  11    8   13    2    179.974
  11    8   13   10      0.026
   4    9   10   12      0.026
   4    9   10   13    179.974
   5    9   10   12    179.974
   5    9   10   13      0.026
   9   10   12    1      0.026
   9   10   12    7    179.974
  13   10   12    1    179.974
  13   10   12    7      0.026
   9   10   13    2      0.026
   9   10   13    8    179.974
  12   10   13    2    179.974
  12   10   13    8      0.026
   3   14   15   17      0.026
   3   14   15   18    179.974
   3   14   15   19    179.974
   6   14   15   17    179.974
   6   14   15   18      0.026
   6   14   15   19      0.026