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Quizalofop-P-tefuryl
Quizalofop-P-tefuryl ID: B184457
CAS:119738-06-6
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:n1c(Oc2ccc(OC(C(=O)OCC3OCCC3)C)cc2)cnc2c1ccc(c2)Cl	
FORMULA: C22H21ClN2O5
MASS: 428.8655
EXACT MASS: 428.1138995
INTERATOMIC DISTANCES

              N   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    1.4876     0.0000 
   C   3    5.3491     5.1458     0.0000 
   C   4    0.7396     1.2885     4.6354     0.0000 
   C   5    1.2885     0.7396     5.7965     1.4838     0.0000 
   C   6    0.7504     1.2822     5.8925     1.2875     0.7375     0.0000 
   C   7    1.9701     1.2792     6.4250     2.2270     0.7432     1.2843 
   C   8    4.6354     4.5225     0.7396     3.9313     5.1458     5.2008 
   O   9    4.1319     3.8625     1.2833     3.4038     4.5167     4.6385 
   O  10    5.8860     5.7981     0.7391     5.1938     6.4250     6.4701 
   O  11    1.2834     1.9633     4.1289     0.7406     2.2243     1.9670 
   O  12    5.5972     5.1938     0.7458     4.8635     5.8860     6.0718 
   C  13    1.2931     0.7442     4.5118     0.7500     1.2876     1.4900 
   O  14    7.1577     7.2386     2.2895     6.5084     7.8272     7.7959 
   C  15    1.2917     1.9619     6.5987     1.9653     1.2843     0.7432 
   C  16    2.2342     1.9612     7.0816     2.6785     1.2875     1.4838 
   C  17    3.3998     3.2411     1.9620     2.6780     3.8583     3.9305 
   C  18    1.9620     2.2321     3.3998     1.2875     2.6774     2.5750 
   C  19    6.5885     6.4250     1.2792     5.8860     7.0738     7.1535 
   C  20    1.9719     2.2275     7.1617     2.5750     1.4879     1.2875 
   C  21    7.1542     7.0834     1.9630     6.4706     7.7126     7.7505 
  Cl  22    2.9696     2.5625     7.7083     3.3970     1.9596     2.2192 
   C  23    3.2306     3.4062     2.2296     2.5708     3.9274     3.8583 
   C  24    2.9614     2.5708     2.5750     2.2218     3.2306     3.3971 
   C  25    2.5625     2.9675     2.9722     1.9588     3.3956     3.2329 
   C  26    2.2147     1.9604     3.2440     1.4750     2.5625     2.6677 
   C  27    7.8794     7.9821     3.0098     7.2384     8.5673     8.5257 
   C  28    4.5167     4.6446     1.2838     3.8625     5.2008     5.1500 
   C  29    7.8722     7.7501     2.6048     7.1809     8.3943     8.4561 
   C  30    8.2870     8.2706     3.1617     7.6184     8.8899     8.9032 

              C   7      C   8      O   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    5.7986     0.0000 
   O   9    5.1417     0.7447     0.0000 
   O  10    7.0754     1.2792     1.9588     0.0000 
   O  11    2.9675     3.4011     2.9666     4.6304     0.0000 
   O  12    6.4618     1.2853     1.4792     1.2885     4.4458     0.0000 
   C  13    1.9630     3.8583     3.2343     5.1375     1.2864     4.6264 
   O  14    8.5057     2.7452     3.4706     1.5507     5.8761     2.7313 
   C  15    1.4875     5.8966     5.3560     7.1577     2.5750     6.7997 
   C  16    0.7468     6.4333     5.8005     7.7125     3.4035     7.1535 
   C  17    4.5146     1.2875     0.7432     2.5667     2.2233     2.2225 
   C  18    3.4023     2.6780     2.2275     3.9240     0.7391     3.7067 
   C  19    7.7042     1.9547     2.5625     0.7396     5.3440     1.4838 
   C  20    1.2935     6.4783     5.8974     7.7509     3.2402     7.3093 
   C  21    8.3614     2.5667     3.2324     1.2875     5.8885     2.2321 
  Cl  22    1.2833     7.0795     6.4250     8.3570     4.1277     7.7385 
   C  23    4.6345     1.4900     1.2915     2.6764     1.9596     2.6784 
   C  24    3.8500     1.9711     1.2917     3.2361     1.9529     2.6764 
   C  25    4.1268     2.2326     1.9673     3.4038     1.2792     3.4019 
   C  26    3.2256     2.5833     1.9751     3.8626     1.2709     3.4065 
   C  27    9.2482     3.4886     4.2109     2.2750     6.5964     3.3930 
   C  28    5.8952     0.7417     1.2885     1.4792     3.2385     1.9646 
   C  29    9.0293     3.2575     3.8878     1.9872     6.6123     2.7322 
   C  30    9.5470     3.7485     4.4278     2.4735     7.0111     3.3910 

              C  13      O  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    6.5472     0.0000 
   C  15    2.2333     8.4476     0.0000 
   C  16    2.5750     9.1102     1.2864     0.0000 
   C  17    2.5708     4.0014     4.6385     5.1458     0.0000 
   C  18    1.4879     5.2209     3.2390     3.9315     1.4843     0.0000 
   C  19    5.7880     1.3220     7.8513     8.3596     3.2275     4.6284 
   C  20    2.6843     9.0834     0.7426     0.7458     5.2014     3.8625 
   C  21    6.4250     0.7339     8.4319     9.0000     3.8542     5.1938 
  Cl  22    3.2320     9.7792     1.9583     0.7354     5.7941     4.6325 
   C  23    2.6768     3.9376     4.5159     5.1978     0.7458     1.2833 
   C  24    1.9555     4.7127     4.1289     4.5118     0.7463     1.2801 
   C  25    2.2233     4.6007     3.8542     4.6325     1.2864     0.7354 
   C  26    1.2750     5.2805     3.3932     3.8500     1.2958     0.7376 
   C  27    7.2887     0.7445     9.1705     9.8492     4.7457     5.9511 
   C  28    3.9323     2.6459     5.8046     6.4782     1.4874     2.5750 
   C  29    7.1074     1.1944     9.1449     9.6809     4.5408     5.9103 
   C  30    7.6032     1.1973     9.5720    10.1771     5.0340     6.3343 

              C  19      C  20      C  21     Cl  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    8.4282     0.0000 
   C  21    0.7483     9.0333     0.0000 
  Cl  22    8.9876     1.2822     9.6434     0.0000 
   C  23    3.3987     5.1458     3.9289     5.8870     0.0000 
   C  24    3.8543     4.6344     4.5178     5.1333     1.2885     0.0000 
   C  25    4.1319     4.5139     4.6395     5.3428     0.7426     1.4792 
   C  26    4.5174     3.9224     5.1501     4.5021     1.4910     0.7468 
   C  27    1.9239     9.8131     1.1971    10.5206     4.6682     5.4569 
   C  28    2.2188     6.4375     2.6712     7.1587     1.2917     2.2337 
   C  29    1.3265     9.7355     0.7421    10.3125     4.6541     5.1794 
   C  30    1.9237    10.1892     1.1988    10.8278     5.0565     5.7095 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.2813     0.0000 
   C  27    5.3184     6.0234     0.0000 
   C  28    1.9735     2.6883     3.3773     0.0000 
   C  29    5.3709     5.8345     1.1954     3.4074     0.0000 
   C  30    5.7446     6.3286     0.7370     3.7730     0.7402     0.0000 




ATOMIC CHARGES
   N   1   -0.2084979632
   N   2   -0.2373863770
   C   3    0.3576404275
   C   4    0.2493034734
   C   5    0.1000093785
   C   6    0.1020695997
   C   7    0.0320217685
   C   8    0.2634263655
   O   9   -0.4678576494
   O  10   -0.4433830207
   O  11   -0.4348229838
   O  12   -0.2460856421
   C  13    0.1567629234
   O  14   -0.3524388959
   C  15    0.0216037903
   C  16    0.0592680114
   C  17    0.1393820149
   C  18    0.1474444198
   C  19    0.2377691634
   C  20    0.0130397008
   C  21    0.1588759657
  Cl  22   -0.0821929601
   C  23    0.0400476673
   C  24    0.0400476673
   C  25    0.0406682769
   C  26    0.0406682769
   C  27    0.1422963538
   C  28    0.0596214283
   C  29    0.0360074193
   C  30    0.0346913998


BOND ANGLES
   4    1    6  Car  Nar  Car    119.553
   5    2   13  Car  Nar  Car    120.386
   8    3   10   C3   C2   O3    119.789
   8    3   12   C3   C2   O2    119.828
  10    3   12   O3   C2   O2    120.383
   1    4   11  Nar  Car   O3    120.228
   1    4   13  Nar  Car  Car    120.466
  11    4   13   O3  Car  Car    119.306
   2    5    6  Nar  Car  Car    120.466
   2    5    7  Nar  Car  Car    119.233
   6    5    7  Car  Car  Car    120.301
   1    6    5  Nar  Car  Car    119.982
   5    6   15  Car  Car  Car    120.301
   1    6   15  Nar  Car  Car    119.717
   5    7   16  Car  Car  Car    119.556
   3    8    9   C2   C3   O3    119.671
   3    8   28   C2   C3   C3    120.141
   9    8   28   O3   C3   C3    120.188
   8    9   17   C3   O3  Car    119.835
   3   10   19   C2   O3   C3    119.789
   4   11   18  Car   O3  Car    120.948
   2   13    4  Nar  Car  Car    119.148
  21   14   27   C3   O3   C3    108.141
   6   15   20  Car  Car  Car    120.110
  20   16   22  Car  Car   Cl    119.908
   7   16   20  Car  Car  Car    120.143
   7   16   22  Car  Car   Cl    119.949
   9   17   24   O3  Car  Car    120.269
   9   17   23   O3  Car  Car    120.301
  23   17   24  Car  Car  Car    119.430
  11   18   25   O3  Car  Car    120.346
  11   18   26   O3  Car  Car    118.775
  25   18   26  Car  Car  Car    120.879
  10   19   21   O3   C3   C3    119.831
  15   20   16  Car  Car  Car    119.589
  14   21   19   O3   C3   C3    126.220
  14   21   29   O3   C3   C3    108.031
  19   21   29   C3   C3   C3    125.749
  17   23   25  Car  Car  Car    119.589
  17   24   26  Car  Car  Car    120.428
  18   25   23  Car  Car  Car    120.503
  18   26   24  Car  Car  Car    119.172
  14   27   30   O3   C3   C3    107.838
  21   29   30   C3   C3   C3    107.944
  27   30   29   C3   C3   C3    108.045


TORSION ANGLES
  13    2    5    6      0.026
  13    2    5    7    179.974
  10    3    8    9    179.974
  10    3    8   28      0.026
  12    3    8    9      0.026
  12    3    8   28    179.974
  11    4    1    6    179.974
  13    4    1    6      0.026
   2    5    6    1      0.026
   2    5    6   15    179.974
   7    5    6    1    179.974
   7    5    6   15      0.026
   5    6    1    4      0.026
  15    6    1    4    179.974
  16    7    5    2    179.974
  16    7    5    6      0.026
   3    8    9   17    179.974
  28    8    9   17      0.026
   8    9   17   24    179.974
   8    9   17   23      0.026
  19   10    3    8    179.974
  19   10    3   12      0.026
  18   11    4    1    179.974
  18   11    4   13      0.026
   2   13    4    1      0.026
   2   13    4   11    179.974
  27   14   21   19    179.974
  27   14   21   29      0.026
  20   15    6    5      0.026
  20   15    6    1    179.974
  22   16   20   15    179.974
   7   16   20   15      0.026
   9   17   24   26    179.974
  23   17   24   26      0.026
  25   18   11    4    179.974
  26   18   11    4      0.026
  21   19   10    3    179.974
  16   20   15    6      0.026
  14   21   19   10      0.026
  29   21   19   10    179.974
  17   23   25   18      0.026
  17   24   26   18      0.026
  23   25   18   11    179.974
  23   25   18   26      0.026
  24   26   18   11    179.974
  24   26   18   25      0.026
  30   27   14   21      0.026
  30   29   21   14      0.026
  30   29   21   19    179.974
  27   30   29   21      0.026
   4   13    2    5      0.026
   5    7   16   20      0.026
   5    7   16   22    179.974
  25   23   17    9    179.974
  25   23   17   24      0.026
  14   27   30   29      0.026


CHIRAL ATOMS
  14   27   30   29      0.026
  14   27   30   29      0.026