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Pyrinuron
Pyrinuron ID: AC-12692
CAS:53558-25-1
Supplier:Hangzhou APIChem Technology Co., Limited

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SMILES:c1(ccc(cc1)[N+](=O)[O-])NC(=O)NCc1cnccc1	
FORMULA: C13H12N4O3
MASS: 272.2594
EXACT MASS: 272.0909403
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8259     0.0000 
   C   3    1.4255     0.8200     0.0000 
   C   4    1.6470     1.4259     0.8258     0.0000 
   C   5    1.4260     1.6508     1.4334     0.8301     0.0000 
   C   6    0.8226     1.4299     1.6512     1.4313     0.8246     0.0000 
   C   7    5.0330     5.8165     6.4415     6.3815     5.6732     4.9503 
   C   8    5.1730     5.9081     6.5984     6.6410     5.9934     5.2211 
   N   9    4.6170     5.3053     6.0357     6.1609     5.5766     4.7731 
   C  10    3.7974     4.5029     5.2196     5.3310     4.7476     3.9427 
   C  11    3.6085     4.3862     5.0237     5.0072     4.3392     3.5796 
   C  12    4.3026     5.1042     5.6930     5.5934     4.8696     4.1645 
   C  13    2.8660     3.6694     4.2603     4.1986     3.5152     2.7678 
   N  14    2.1908     2.9555     3.6142     3.6734     3.0895     2.2809 
   C  15    1.4339     2.2414     2.8359     2.8497     2.2681     1.4550 
   N  16    0.8281     1.5284     2.2355     2.4562     2.0931     1.3064 
   O  17    1.6551     2.4624     2.8499     2.6223     1.8819     1.2182 
   N  18    2.4778     2.1854     1.4360     0.8309     1.4378     2.1902 
   O  19    2.9847     2.4848     1.6647     1.4403     2.1975     2.8716 
   O  20    2.9813     2.8662     2.1958     1.4403     1.6604     2.4851 

              C   7      C   8      N   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8357     0.0000 
   N   9    1.4381     0.8254     0.0000 
   C  10    1.6598     1.4354     0.8307     0.0000 
   C  11    1.4314     1.6603     1.4433     0.8389     0.0000 
   C  12    0.8229     1.4377     1.6613     1.4420     0.8277     0.0000 
   C  13    2.1890     2.4889     2.1997     1.4432     0.8286     1.4366 
   N  14    2.8640     2.9880     2.4928     1.6621     1.4326     2.1890 
   C  15    3.6057     3.7971     3.3196     2.4889     2.1901     2.8687 
   N  16    4.2973     4.3821     3.8004     2.9871     2.8659     3.6072 
   O  17    3.7922     4.1453     3.8042     2.9941     2.4850     2.9878 
   N  18    7.1089     7.4095     6.9572     6.1265     5.7621     6.3070 
   O  19    7.8217     8.0745     7.5749     6.7472     6.4458     7.0320 
   O  20    7.1965     7.5826     7.2093     6.3840     5.9223     6.3779 

              C  13      N  14      C  15      N  16      O  17      N  18
              ------------------------------------------------------------------
   C  13    0.0000 
   N  14    0.8229     0.0000 
   C  15    1.4321     0.8268     0.0000 
   N  16    2.1861     1.4333     0.8248     0.0000 
   O  17    1.6563     1.4327     0.8292     1.4310     0.0000 
   N  18    4.9425     4.4648     3.6381     3.2846     3.3191     0.0000 
   O  19    5.6388     5.0973     4.2784     3.8127     4.0540     0.8297 
   O  20    5.0937     4.7347     3.9202     3.7269     3.4374     0.8327 

              O  19      O  20
              ----------------------
   O  19    0.0000 
   O  20    1.4378     0.0000 



ATOMIC CHARGES
   C   1    0.0753716698
   C   2    0.0229548760
   C   3    0.0766031287
   C   4    0.2901424598
   C   5    0.0766031287
   C   6    0.0229548760
   C   7    0.0204121493
   C   8    0.0988633430
   N   9   -0.2425924745
   C  10    0.0962951306
   C  11    0.0186784378
   C  12    0.0005840877
   C  13    0.1447074884
   N  14   -0.1820116229
   C  15    0.3438097403
   N  16   -0.1609586271
   O  17   -0.2488066219
   N  18    0.0809151093
   O  19   -0.5760073379
   O  20    0.0414810586


BOND ANGLES
   6    1   16  Car  Car  Nam    104.635
   2    1   16  Car  Car  Nam    135.051
   2    1    6  Car  Car  Car    120.314
   1    2    3  Car  Car  Car    120.012
   2    3    4  Car  Car  Car    120.079
   3    4   18  Car  Car  Ntr    120.181
   3    4    5  Car  Car  Car    119.915
   5    4   18  Car  Car  Ntr    119.903
   4    5    6  Car  Car  Car    119.755
   1    6    5  Car  Car  Car    119.924
   8    7   12  Car  Car  Car    120.183
   7    8    9  Car  Car  Nar    119.931
   8    9   10  Car  Nar  Car    120.157
   9   10   11  Nar  Car  Car    119.638
  10   11   12  Car  Car  Car    119.820
  10   11   13  Car  Car   C3    119.873
  12   11   13  Car  Car   C3    120.307
   7   12   11  Car  Car  Car    120.270
  11   13   14  Car   C3  Nam    120.333
  13   14   15   C3  Nam   C2    120.477
  14   15   16  Nam   C2  Nam    120.404
  14   15   17  Nam   C2   O2    119.802
  16   15   17  Nam   C2   O2    119.794
   1   16   15  Car  Nam   C2    120.335
   4   18   19  Car  Ntr   O-    120.310
   4   18   20  Car  Ntr   O2    119.952
  19   18   20   O-  Ntr   O2    119.738


TORSION ANGLES
   2    3    4   18    179.974
   2    3    4    5      0.026
  13   14   15   16    179.974
  13   14   15   17      0.026
  12    7    8    9      0.026
  14   15   16    1    179.974
  17   15   16    1      0.026
  15   16    1    6      0.026
  15   16    1    2    179.974
   3    4   18   19      0.026
   3    4   18   20    179.974
   5    4   18   19    179.974
   5    4   18   20      0.026
   7    8    9   10      0.026
   3    4    5    6      0.026
  18    4    5    6    179.974
   8    9   10   11      0.026
   1    2    3    4      0.026
   9   10   11   12      0.026
   9   10   11   13    179.974
   4    5    6    1      0.026
  10   11   12    7      0.026
  13   11   12    7    179.974
  11   12    7    8      0.026
   5    6    1   16    179.974
   5    6    1    2      0.026
  10   11   13   14      0.026
  12   11   13   14    179.974
  16    1    2    3    179.974
   6    1    2    3      0.026
  11   13   14   15    179.974