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2,3-dihydropyrido[3,4-d]pyridazine-1,4-dione
2,3-dihydropyrido[3,4-d]pyridazine-1,4-dione
ID: BP-11689
Supplier:BroadPharm

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SMILES:c12c(=O)[nH][nH]c(=O)c1ccnc2	
FORMULA: C7H5N3O2
MASS: 163.1335
EXACT MASS: 163.0381764
INTERATOMIC DISTANCES

              C   1      C   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6010     0.0000 
   N   3    1.0417     0.6011     0.0000 
   N   4    1.2021     1.0399     0.6000     0.0000 
   C   5    1.0398     1.2000     1.0399     0.6011     0.0000 
   C   6    0.6000     1.0398     1.2021     1.0417     0.6010     0.0000 
   O   7    1.0398     0.6000     1.0399     1.5879     1.8000     1.5878 
   O   8    1.5878     1.8000     1.5879     1.0399     0.6000     1.0398 
   N   9    1.0375     1.5869     2.0792     2.1640     1.7995     1.1985 
   C  10    0.5975     1.0375     1.5870     1.7996     1.5863     1.0378 
   C  11    1.0378     1.5863     1.7996     1.5870     1.0375     0.5975 
   C  12    1.1985     1.7995     2.1640     2.0792     1.5869     1.0375 

              O   7      O   8      N   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    2.4000     0.0000 
   N   9    1.7995     2.1629     0.0000 
   C  10    1.1985     2.0776     0.6010     0.0000 
   C  11    2.0776     1.1985     1.0398     1.2000     0.0000 
   C  12    2.1629     1.7995     0.6000     1.0398     0.6010     0.0000 




ATOMIC CHARGES
   C   1    0.0831546660
   C   2    0.2984130009
   N   3   -0.1024054653
   N   4   -0.1024572549
   C   5    0.2970052941
   C   6    0.0670911684
   O   7   -0.2635799448
   O   8   -0.2636328005
   N   9   -0.2421552227
   C  10    0.1038454586
   C  11    0.0256775477
   C  12    0.0990435526


BOND ANGLES
   2    1    6  Car  Car  Car    119.944
   2    1   10  Car  Car  Car    119.917
   6    1   10  Car  Car  Car    120.140
   1    2    3  Car  Car  Nar    120.118
   1    2    7  Car  Car   O2    119.944
   3    2    7  Nar  Car   O2    119.939
   2    3    4  Car  Nar  Nar    119.939
   3    4    5  Nar  Nar  Car    119.939
   6    5    8  Car  Car   O2    119.944
   4    5    6  Nar  Car  Car    120.118
   4    5    8  Nar  Car   O2    119.939
   1    6    5  Car  Car  Car    119.944
   5    6   11  Car  Car  Car    119.917
   1    6   11  Car  Car  Car    120.140
  10    9   12  Car  Nar  Car    119.944
   1   10    9  Car  Car  Nar    119.917
   6   11   12  Car  Car  Car    119.917
   9   12   11  Nar  Car  Car    119.944


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