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Rilpivirine
Rilpivirine ID: B187366
CAS:500287-72-9
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:n1c(nccc1Nc1c(cc(cc1C)/C=C/C#N)C)Nc1ccc(C#N)cc1	
FORMULA: C22H18N6
MASS: 366.4185
EXACT MASS: 366.1592946
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.7396     0.0000 
   C   3    1.9630     2.5667     0.0000 
   C   4    0.7391     1.2792     1.2875     0.0000 
   N   5    1.2875     1.9628     0.7411     0.7468     0.0000 
   C   6    2.5750     3.2353     0.7447     1.9693     1.2875     0.0000 
   C   7    2.2270     2.6706     0.7500     1.4879     1.2915     1.2935 
   N   8    5.8935     6.4672     3.9305     5.1996     4.6375     3.4024 
   N   9    4.6325     3.9272     6.4648     5.1887     5.8900     7.1569 
   C  10    5.3502     5.8837     3.4011     4.6355     4.1313     2.9666 
   N  11    1.2838     0.7417     2.6712     1.4792     2.2260     3.3998 
   C  12    4.1248     3.3962     5.8802     4.6234     5.3459     6.5904 
   N  13    1.2834     0.7406     3.2315     1.9573     2.5709     3.8584 
   C  14    3.2371     3.8542     1.2875     2.5750     1.9645     0.7411 
   C  15    2.9738     3.3997     1.2972     2.2347     1.9736     1.4958 
   C  16    3.4036     3.9241     1.4900     2.6808     2.2311     1.2915 
   C  17    1.2885     1.4838     1.4829     0.7458     1.2894     2.2275 
   C  18    4.6355     5.1902     2.6780     3.9297     3.4024     2.2275 
   C  19    4.1361     4.6335     2.2326     3.4075     2.9738     1.9673 
   C  20    3.3962     2.6735     5.1874     3.9183     4.6315     5.8876 
   C  21    1.9636     1.2876     3.8543     2.5668     3.2368     4.5174 
   C  22    1.4876     1.2906     2.2188     1.2833     1.9627     2.9635 
   C  23    3.2321     2.5709     5.1376     3.8501     4.5136     5.7971 
   C  24    2.9585     2.2188     4.6214     3.3869     4.1233     5.3423 
   C  25    2.5626     1.9581     4.5050     3.2233     3.8501     5.1376 
   C  26    2.2260     1.4864     3.9248     2.6723     3.4026     4.6364 
   C  27    1.9673     2.2233     1.2951     1.2935     1.4958     1.9736 
   C  28    2.6820     3.4038     1.2864     2.2326     1.4859     0.7417 

              C   7      N   8      N   9      C  10      N  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    3.8583     0.0000 
   N   9    6.4168    10.2751     0.0000 
   C  10    3.2334     0.7426     9.6348     0.0000 
   N  11    2.5625     6.4208     3.8543     5.7864     0.0000 
   C  12    5.7806     9.6333     0.7442     8.9793     3.2286     0.0000 
   N  13    3.3956     7.1559     3.4001     6.5903     1.2813     2.9621 
   C  14    1.4900     2.6780     7.7443     2.2255     3.9232     7.1473 
   C  15    0.7468     3.2343     7.0706     2.5667     3.2297     6.4125 
   C  16    1.2875     2.5708     7.7043     1.9596     3.8500     7.0655 
   C  17    1.2792     5.1375     5.1376     4.5066     1.2833     4.5053 
   C  18    2.5708     1.2875     8.9876     0.7391     5.1333     8.3471 
   C  19    1.9678     1.9596     8.3565     1.2792     4.5104     7.7001 
   C  20    5.1293     8.9875     1.2876     8.3487     2.5668     0.7396 
   C  21    3.9218     7.7465     2.6735     7.1505     1.4833     2.2188 
   C  22    1.9489     5.7830     4.5168     5.1250     0.7483     3.8543 
   C  23    5.1878     9.0246     1.4871     8.4205     2.6751     1.2853 
   C  24    4.4959     8.3465     1.9689     7.6917     1.9547     1.2876 
   C  25    4.6234     8.4216     2.2338     7.8418     2.2208     1.9655 
   C  26    3.8500     7.7083     2.5668     7.0714     1.2875     1.9555 
   C  27    0.7432     4.5156     5.7849     3.8542     1.9563     5.1251 
   C  28    1.9713     3.7134     7.3136     3.3996     3.7118     6.7999 

              N  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   C  14    4.5136     0.0000 
   C  15    4.1306     1.2951     0.0000 
   C  16    4.6325     0.7500     0.7432     0.0000 
   C  17    2.2243     2.6740     1.9612     2.5667     0.0000 
   C  18    5.8870     1.4864     1.9612     1.2833     3.8500     0.0000 
   C  19    5.3507     1.2900     1.2875     0.7426     3.2334     0.7354 
   C  20    2.2225     6.4633     5.7856     6.4167     3.8501     7.7000 
   C  21    0.7432     5.1418     4.6325     5.1926     2.6751     6.4658 
   C  22    1.9661     3.3920     2.5583     3.2219     0.7360     4.4990 
   C  23    1.9620     6.4251     5.8862     6.4653     3.9251     7.7419 
   C  24    1.9538     5.8778     5.1250     5.7797     3.2234     7.0606 
   C  25    1.2792     5.7895     5.3439     5.8822     3.3943     7.1470 
   C  26    1.2822     5.1938     4.5104     5.1375     2.5708     6.4208 
   C  27    2.9639     2.2333     1.2875     1.9653     0.7396     3.2343 
   C  28    3.9329     1.2843     2.2375     1.9699     2.6785     2.6785 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    7.0708     0.0000 
   C  21    5.8896     1.4792     0.0000 
   C  22    3.8458     3.2357     2.2316     0.0000 
   C  23    7.1539     0.7458     1.2833     3.4061     0.0000 
   C  24    6.4125     0.7442     1.2760     2.5667     1.2891     0.0000 
   C  25    6.5893     1.2894     0.7375     2.9691     0.7468     1.4834 
   C  26    5.7941     1.2793     0.7375     1.9711     1.4817     0.7325 
   C  27    2.5750     4.5011     3.3956     1.2708     4.6274     3.8375 
   C  28    2.5743     6.0756     4.6415     3.3987     5.8949     5.5972 

              C  25      C  26      C  27      C  28
              --------------------------------------------
   C  25    0.0000 
   C  26    1.2807     0.0000 
   C  27    4.1214     3.2287     0.0000 
   C  28    5.1944     4.8711     2.5815     0.0000 



ATOMIC CHARGES
   N   1   -0.1953836403
   C   2    0.2420655523
   C   3    0.0641552663
   C   4    0.1562160045
   N   5   -0.1946512394
   C   6   -0.0068590518
   C   7   -0.0068590518
   N   8   -0.1908105123
   N   9   -0.1908306549
   C  10    0.1010938752
   N  11   -0.2105271395
   C  12    0.1004142845
   N  13   -0.1776203138
   C  14   -0.0029725825
   C  15   -0.0029725825
   C  16    0.0001455337
   C  17    0.0568884659
   C  18    0.0780301883
   C  19    0.0109379551
   C  20    0.0685318971
   C  21    0.0736139261
   C  22    0.1048263920
   C  23    0.0116108615
   C  24    0.0116108615
   C  25    0.0172933245
   C  26    0.0172933245
   C  27    0.0323795281
   C  28    0.0323795281


BOND ANGLES
   2    1    4  Car  Nar  Car    119.789
   1    2   11  Nar  Car  Nar    120.141
   1    2   13  Nar  Car  Npl    120.228
  11    2   13  Nar  Car  Npl    119.631
   5    3    6  Npl  Car  Car    120.116
   5    3    7  Npl  Car  Car    120.021
   6    3    7  Car  Car  Car    119.863
   1    4    5  Nar  Car  Npl    120.111
   1    4   17  Nar  Car  Car    120.383
   5    4   17  Npl  Car  Car    119.505
   3    5    4  Car  Npl  Car    119.836
   3    6   14  Car  Car  Car    120.116
   3    6   28  Car  Car   C3    119.863
  14    6   28  Car  Car   C3    120.021
   3    7   15  Car  Car  Car    120.143
   3    7   27  Car  Car   C3    120.301
  15    7   27  Car  Car   C3    119.556
   8   10   18   N1   C1   C2    120.665
   2   11   22  Car  Nar  Car    120.028
   9   12   20   N1   C1  Car    120.386
   2   13   21  Car  Npl  Car    120.392
   6   14   16  Car  Car  Car    120.021
   7   15   16  Car  Car  Car    119.556
  15   16   19  Car  Car   C2    120.110
  14   16   15  Car  Car  Car    120.301
  14   16   19  Car  Car   C2    119.589
   4   17   22  Car  Car  Car    119.994
  10   18   19   C1   C2   C2    120.346
  16   19   18  Car   C2   C2    120.503
  12   20   24   C1  Car  Car    120.386
  12   20   23   C1  Car  Car    119.828
  23   20   24  Car  Car  Car    119.786
  13   21   25  Npl  Car  Car    119.514
  13   21   26  Npl  Car  Car    119.975
  25   21   26  Car  Car  Car    120.511
  11   22   17  Nar  Car  Car    119.666
  20   23   25  Car  Car  Car    119.505
  20   24   26  Car  Car  Car    120.057
  21   25   23  Car  Car  Car    119.673
  21   26   24  Car  Car  Car    120.468


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