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discontinued
discontinued ID: B184380
CAS:68844-77-9
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(n(c2c(n1)cccc2)Cc1ccc(F)cc1)NC1CCN(CC1)CCc1ccc(cc1)OC	
FORMULA: C28H31FN4O
MASS: 458.5703
EXACT MASS: 458.2481899
INTERATOMIC DISTANCES

              C   1      N   2      N   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.7542     0.0000 
   N   3    0.7576     1.2226     0.0000 
   C   4    1.2159     0.7551     1.2125     0.0000 
   C   5    1.2188     1.2175     0.7527     0.7426     0.0000 
   N   6    0.7483     1.2993     1.3777     1.9240     1.9577     0.0000 
   N   7    2.6952     3.4313     2.7521     3.8489     3.5022     2.2417 
   C   8    1.3101     0.7546     1.9386     1.3799     1.9609     1.5083 
   C   9    1.2978     1.9859     1.6365     2.5101     2.3527     0.7500 
   C  10    1.4958     2.2500     1.4559     2.5790     2.2061     1.2972 
   C  11    1.9783     2.5935     2.3819     3.1914     3.0901     1.2942 
   C  12    2.2500     3.0042     2.1459     3.3114     2.8781     1.9844 
   C  13    2.5904     3.2631     2.8521     3.8019     3.5958     1.9768 
   C  14    3.4280     4.1703     3.4230     4.5580     4.1630     2.9917 
   C  15    1.4958     1.2917     2.2417     2.0250     2.4785     1.2951 
   C  16    2.5917     2.6957     3.3216     3.4507     3.7679     1.9792 
   C  17    4.6750     5.4025     4.7168     5.8330     5.4599     4.1675 
   C  18    6.1265     6.8650     6.1003     7.2545     6.8269     5.6520 
   F  19    3.2614     3.4273     3.9645     4.1821     4.4614     2.5917 
   C  20    3.9615     4.6790     4.0540     5.1374     4.8041     3.4296 
   C  21    1.3001     1.4967     2.0357     2.2401     2.4855     0.7546 
   C  22    2.2462     1.9776     2.9909     2.6667     3.1894     1.9795 
   C  23    2.6975     2.5875     3.4549     3.3154     3.7654     2.2446 
   C  24    1.9745     2.2378     2.6654     2.9796     3.1865     1.2918 
   C  25    5.2413     5.9471     5.3491     6.4264     6.0989     4.6767 
   C  26    4.8967     5.6447     4.8231     5.9940     5.5413     4.4793 
   C  27    5.6478     6.3973     5.5512     6.7320     6.2595     5.2375 
   C  28    5.9431     6.6595     6.0094     7.1146     6.7539     5.4005 
   C  29    1.9545     1.3692     1.9235     0.7501     1.2948     2.6350 
   O  30    6.8600     7.6017     6.8106     7.9760     7.5294     6.3969 
   C  31    1.9616     1.9317     1.3722     1.2984     0.7537     2.6880 
   C  32    7.1391     7.8904     7.0128     8.2049     7.7057     6.7375 
   C  33    2.4896     2.0316     2.2441     1.3025     1.5014     3.2184 
   C  34    2.4840     2.2413     2.0228     1.4959     1.2952     3.2318 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    3.7500     0.0000 
   C   9    1.4917     2.2583     0.0000 
   C  10    1.2963     2.7113     0.7504     0.0000 
   C  11    1.2951     2.7053     0.7463     1.3000     0.0000 
   C  12    0.7442     3.4470     1.2988     0.7542     1.5000     0.0000 
   C  13    0.7525     3.4353     1.2927     1.5019     0.7458     1.3001 
   C  14    0.7500     4.5000     2.2417     1.9808     1.9804     1.2906 
   C  15    3.4250     0.7475     1.9804     2.5923     2.2417     3.2652 
   C  16    3.2577     2.2441     2.2446     2.9950     1.9768     3.4309 
   C  17    1.9846     5.6612     3.4288     3.2664     2.9959     2.5904 
   C  18    3.4337     7.1519     4.9074     4.6755     4.4958     3.9546 
   F  19    3.4254     2.9924     2.6975     3.4315     2.2425     3.7425 
   C  20    1.3020     4.9173     2.6972     2.5983     2.2459     1.9806 
   C  21    2.7013     1.2993     1.3044     1.9885     1.5000     2.6032 
   C  22    3.9543     1.2917     2.5923     3.2626     2.6932     3.8911 
   C  23    3.8854     1.9735     2.6990     3.4312     2.5902     3.9631 
   C  24    2.5919     1.9763     1.4963     2.2467     1.2967     2.7019 
   C  25    2.5970     6.1387     3.9613     3.8933     3.4353     3.2592 
   C  26    2.2375     5.9876     3.7293     3.4206     3.4209     2.6831 
   C  27    2.9958     6.7458     4.4875     4.1655     4.1698     3.4214 
   C  28    3.2674     6.8731     4.6755     4.5568     4.1737     3.8855 
   C  29    4.5984     1.7526     3.2520     3.3245     3.9185     4.0507 
   O  30    4.1717     7.8986     5.6510     5.3984     5.2458     4.6680 
   C  31    4.0017     2.6480     3.0078     2.7313     3.7537     3.3170 
   C  32    4.4958     8.2458     5.9875     5.6510     5.6573     4.9016 
   C  33    4.9952     2.4971     3.7579     3.6994     4.4651     4.3795 
   C  34    4.7227     2.8583     3.6461     3.4394     4.3850     4.0506 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.3008     0.0000 
   C  15    2.9876     4.1639     0.0000 
   C  16    2.5846     3.8854     1.4967     0.0000 
   C  17    2.2500     1.2998     5.2376     4.6708     0.0000 
   C  18    3.7500     2.7002     6.7375     6.1299     1.5000     0.0000 
   F  19    2.6902     3.9567     2.2450     0.7483     4.5486     5.9453 
   C  20    1.5001     0.7555     4.4876     3.9542     0.7500     2.2500 
   C  21    2.2458     3.4339     0.7417     1.2917     4.4959     5.9958 
   C  22    3.4209     4.6692     0.7504     1.2921     5.6463     7.1399 
   C  23    3.2558     4.5503     1.2958     0.7500     5.3956     6.8645 
   C  24    1.9778     3.2636     1.2885     0.7483     4.1708     5.6596 
   C  25    2.7053     1.9818     5.6529     4.9107     0.7432     1.2993 
   C  26    2.6932     1.4875     5.6380     5.2266     0.7463     1.3024 
   C  27    3.4362     2.2458     6.3931     5.9413     1.3035     0.7504 
   C  28    3.4378     2.5949     6.3982     5.6554     1.2951     0.7504 
   C  29    4.5447     5.3048     2.4860     3.9732     6.5822     7.9992 
   O  30    4.5000     3.4321     7.4875     6.8660     2.2500     0.7500 
   C  31    4.1948     4.6041     3.2140     4.5216     5.9020     7.2001 
   C  32    4.9181     3.7458     7.8876     7.3775     2.7073     1.3014 
   C  33    5.0372     5.6638     3.2203     4.6958     6.9597     8.3269 
   C  34    4.8743     5.3400     3.5209     4.9301     6.6391     7.9455 

              F  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   F  19    0.0000 
   C  20    3.8813     0.0000 
   C  21    1.9768     3.7459     0.0000 
   C  22    1.9755     4.9015     1.2879     0.0000 
   C  23    1.2978     4.6697     1.4900     0.7426     0.0000 
   C  24    1.3000     3.4309     0.7411     1.4875     1.2935     0.0000 
   C  25    4.6771     1.2951     4.9162     5.9876     5.6550     4.5001 
   C  26    5.1733     1.2921     4.9025     6.1119     5.9294     4.6669 
   C  27    5.8475     1.9872     5.6564     6.8571     6.6541     5.4026 
   C  28    5.4026     1.9818     5.6602     6.7375     6.4010     5.2501 
   C  29    4.7191     5.8875     2.8500     3.0109     3.7199     3.5885 
   O  30    6.6605     3.0000     6.7458     7.8876     7.6035     6.4060 
   C  31    5.2137     5.2905     3.2386     3.9087     4.5064     3.9348 
   C  32    7.2260     3.4394     7.1493     8.3362     8.1028     6.8701 
   C  33    5.4378     6.2969     3.5283     3.7640     4.4688     4.2694 
   C  34    5.6515     6.0174     3.6843     4.1500     4.8104     4.4113 

              C  25      C  26      C  27      C  28      C  29      O  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.2917     0.0000 
   C  27    1.5008     0.7583     0.0000 
   C  28    0.7500     1.4978     1.3000     0.0000 
   C  29    7.1764     6.7337     7.4682     7.8645     0.0000 
   O  30    1.9859     1.9883     1.2972     1.3014     8.7180     0.0000 
   C  31    6.5756     5.8998     6.5867     7.1951     1.5026     7.8761 
   C  32    2.6007     2.2583     1.5000     1.9877     8.9350     0.7504 
   C  33    7.5920     7.0386     7.7515     8.2531     0.7546     9.0262 
   C  34    7.3062     6.6456     7.3329     7.9332     1.3001     8.6224 

              C  31      C  32      C  33      C  34
              --------------------------------------------
   C  31    0.0000 
   C  32    7.9875     0.0000 
   C  33    1.3031     9.1864     0.0000 
   C  34    0.7463     8.7312     0.7527     0.0000 



ATOMIC CHARGES
   C   1    0.2177209852
   N   2   -0.2942289880
   N   3   -0.2123771507
   C   4    0.0801932120
   C   5    0.0999651162
   N   6   -0.2069218358
   N   7   -0.2722621979
   C   8    0.1354693401
   C   9    0.0982396574
   C  10    0.0390276588
   C  11    0.0390276588
   C  12    0.0738705555
   C  13    0.0738705555
   C  14    0.0768056877
   C  15    0.0006081332
   C  16    0.1401254106
   C  17   -0.0205907969
   C  18    0.1387139302
   F  19   -0.2041720932
   C  20    0.0436661954
   C  21   -0.0000865288
   C  22   -0.0000865288
   C  23    0.0293754009
   C  24    0.0293754009
   C  25   -0.0011090041
   C  26   -0.0011090041
   C  27    0.0365783285
   C  28    0.0365783285
   C  29    0.0188012146
   O  30   -0.4714272120
   C  31    0.0206665775
   C  32    0.2524665693
   C  33    0.0015817089
   C  34    0.0016437145


BOND ANGLES
   2    1    3  Nar  Car  Nar    107.935
   2    1    6  Nar  Car  Npl    119.703
   3    1    6  Nar  Car  Npl    132.362
   1    2    4  Car  Nar  Car    107.336
   1    2    8  Car  Nar   C3    120.528
   4    2    8  Car  Nar   C3    132.137
   1    3    5  Car  Nar  Car    107.603
   2    4   29  Nar  Car  Car    130.911
   2    4    5  Nar  Car  Car    108.762
   5    4   29  Car  Car  Car    120.327
   3    5   31  Nar  Car  Car    131.248
   3    5    4  Nar  Car  Car    108.364
   4    5   31  Car  Car  Car    120.388
   1    6    9  Car  Npl   C3    120.024
  13    7   14   C3   N3   C3    119.938
  12    7   13   C3   N3   C3    120.593
  12    7   14   C3   N3   C3    119.469
   2    8   15  Nar   C3  Car    118.622
   6    9   10  Npl   C3   C3    119.661
   6    9   11  Npl   C3   C3    119.751
  10    9   11   C3   C3   C3    120.589
   9   10   12   C3   C3   C3    119.351
   9   11   13   C3   C3   C3    120.067
   7   12   10   N3   C3   C3    119.779
   7   13   11   N3   C3   C3    119.621
   7   14   20   N3   C3   C3    119.712
   8   15   21   C3  Car  Car    121.492
   8   15   22   C3  Car  Car    119.168
  21   15   22  Car  Car  Car    119.340
  19   16   23    F  Car  Car    120.024
  23   16   24  Car  Car  Car    119.382
  19   16   24    F  Car  Car    120.594
  20   17   25   C3  Car  Car    120.301
  20   17   26   C3  Car  Car    119.430
  25   17   26  Car  Car  Car    120.269
  27   18   30  Car  Car   O3    119.661
  27   18   28  Car  Car  Car    120.037
  28   18   30  Car  Car   O3    120.302
  14   20   17   C3   C3  Car    119.391
  15   21   24  Car  Car  Car    120.662
  15   22   23  Car  Car  Car    120.429
  16   23   22  Car  Car  Car    119.910
  16   24   21  Car  Car  Car    120.276
  17   25   28  Car  Car  Car    120.301
  17   26   27  Car  Car  Car    120.057
  18   27   26  Car  Car  Car    119.355
  18   28   25  Car  Car  Car    119.982
   4   29   33  Car  Car  Car    119.912
  18   30   32  Car   O3   C3    120.302
   5   31   34  Car  Car  Car    119.414
  29   33   34  Car  Car  Car    119.200
  31   34   33  Car  Car  Car    120.759


TORSION ANGLES
   4    2    1    3      0.026
   4    2    1    6    179.974
   8    2    1    3    179.974
   8    2    1    6      0.026
   5    3    1    2      0.026
   5    3    1    6    179.974
  29    4    2    1    179.974
  29    4    2    8      0.026
   5    4    2    1      0.026
   5    4    2    8    179.974
  31    5    3    1    179.974
   4    5    3    1      0.026
   9    6    1    2    179.974
   9    6    1    3      0.026
  14    7   13   11    179.974
  12    7   13   11      0.026
  15    8    2    1      0.026
  15    8    2    4    179.974
  10    9    6    1      0.026
  11    9    6    1    179.974
  12   10    9    6    179.974
  12   10    9   11      0.026
  13   11    9    6    179.974
  13   11    9   10      0.026
   7   12   10    9      0.026
   7   13   11    9      0.026
  20   14    7   13      0.026
  20   14    7   12    179.974
  21   15    8    2      0.026
  22   15    8    2    179.974
  19   16   23   22    179.974
  24   16   23   22      0.026
  25   17   20   14    179.974
  26   17   20   14      0.026
  30   18   27   26    179.974
  28   18   27   26      0.026
  17   20   14    7    179.974
  24   21   15    8    179.974
  24   21   15   22      0.026
  23   22   15    8    179.974
  23   22   15   21      0.026
  16   23   22   15      0.026
  16   24   21   15      0.026
  28   25   17   20    179.974
  28   25   17   26      0.026
  27   26   17   20    179.974
  27   26   17   25      0.026
  18   27   26   17      0.026
  18   28   25   17      0.026
  33   29    4    2    179.974
  33   29    4    5      0.026
  32   30   18   27      0.026
  32   30   18   28    179.974
  34   31    5    3    179.974
  34   31    5    4      0.026
  34   33   29    4      0.026
  33   34   31    5      0.026
   3    5    4    2      0.026
   3    5    4   29    179.974
  31    5    4    2    179.974
  31    5    4   29      0.026
  10   12    7   13      0.026
  10   12    7   14    179.974
  29   33   34   31      0.026
  21   24   16   23      0.026
  21   24   16   19    179.974
  27   18   28   25      0.026
  30   18   28   25    179.974