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raltegravir
raltegravir ID: B187363
CAS:518048-05-0
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(c(c(=O)n(c(n1)C(NC(=O)c1nnc(o1)C)(C)C)C)O)C(=O)NCc1ccc(F)cc1	
FORMULA: C20H21FN6O5
MASS: 444.4163
EXACT MASS: 444.1557460
INTERATOMIC DISTANCES

              C   1      C   2      C   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8250     0.0000 
   C   3    1.4250     1.6466     0.0000 
   N   4    0.8192     1.4208     0.8192     0.0000 
   N   5    1.6466     1.4250     0.8250     1.4208     0.0000 
   C   6    1.4352     0.8275     1.4352     1.6500     0.8275     0.0000 
   C   7    4.2875     4.3662     2.8625     3.5978     2.9790     3.7858 
   N   8    4.4521     4.3750     3.0632     3.8633     2.9500     3.6866 
   O   9    5.0482     5.1680     3.6275     4.3257     3.7924     4.6029 
   C  10    3.5987     3.7831     2.1892     2.8625     2.4807     3.3082 
   C  11    2.1769     2.4699     0.8233     1.4250     1.4280     2.1865 
   N  12    5.2741     5.1820     3.8840     4.6810     3.7581     4.4737 
   C  13    0.8233     1.4280     2.1769     1.4250     2.4699     2.1865 
   N  14    2.8542     2.9710     1.4292     2.1795     1.6502     2.4777 
   C  15    5.5989     5.6179     4.1763     4.9274     4.2018     4.9732 
   N  16    1.4250     1.6424     2.8500     2.1769     2.9647     2.4699 
   O  17    2.1899     1.4352     2.1899     2.4750     1.4352     0.8250 
   O  18    3.7753     4.1201     2.4735     2.9734     2.9733     3.7833 
   O  19    1.4352     0.8275     2.4741     2.1802     2.1785     1.4250 
   O  20    1.4280     2.1821     2.4699     1.6508     2.9703     2.8631 
   C  21    2.4699     2.1769     1.4280     2.1739     0.8233     1.4250 
   C  22    2.1754     2.4657     3.5854     2.8500     3.7686     3.2932 
   C  23    4.3579     4.2751     5.7624     5.1418     5.7000     5.0035 
   C  24    2.8500     2.9647     4.2750     3.5863     4.3523     3.7713 
   F  25    5.1438     5.0063     6.5348     5.9375     6.4271     5.7000 
   C  26    3.7636     3.5753     5.1296     4.5722     4.9931     4.2625 
   C  27    4.2751     4.3500     5.7000     5.0056     5.7565     5.1357 
   C  28    2.9653     2.8458     4.3513     3.7673     4.2708     3.5821 
   C  29    3.5931     3.7751     5.0118     4.2833     5.1438     4.5886 
   C  30    2.8998     3.2751     1.6351     2.0965     2.2339     3.0094 
   C  31    1.8436     2.3908     1.0001     1.0265     1.8213     2.3906 
   C  32    6.4155     6.4433     4.9913     5.7315     5.0270     5.7959 

              C   7      N   8      O   9      C  10      C  11      N  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    0.8296     0.0000 
   O   9    0.8191     1.3308     0.0000 
   C  10    0.8233     1.4736     1.4649     0.0000 
   C  11    2.1892     2.5569     2.9012     1.4375     0.0000 
   N  12    1.3367     0.8221     1.3326     2.1347     3.3519     0.0000 
   C  13    5.0170     5.2358     5.7506     4.2875     2.8500     6.0577 
   N  14    1.4333     1.7302     2.2080     0.8305     0.8269     2.5293 
   C  15    1.3346     1.3318     0.8260     2.1334     3.5236     0.8233 
   N  16    5.7125     5.8572     6.4713     5.0177     3.5873     6.6776 
   O  17    4.1314     3.8686     4.9463     3.7895     2.8631     4.5942 
   O  18    1.4321     2.2152     1.7287     0.8250     1.6502     2.7546 
   O  19    5.1529     5.1049     5.9618     4.5970     3.2973     5.8970 
   O  20    5.1509     5.4897     5.8213     4.3662     2.9670     6.3008 
   C  21    2.4807     2.2752     3.2961     2.1884     1.6500     3.0513 
   C  22    6.4377     6.6275     7.1754     5.7125     4.2750     7.4494 
   C  23    8.6042     8.6500     9.3863     7.9502     6.5348     9.4554 
   C  24    7.1375     7.2710     7.8947     6.4388     5.0052     8.0897 
   F  25    9.3600     9.3725    10.1499     8.7240     7.3183    10.1701 
   C  26    7.9366     7.9364     8.7315     7.3164     5.9255     8.7329 
   C  27    8.5625     8.6873     9.3191     7.8619     6.4271     9.5043 
   C  28    7.1818     7.2208     7.9686     6.5405     5.1367     8.0266 
   C  29    7.8685     8.0397     8.6086     7.1458     5.7083     8.8606 
   C  30    1.8506     2.4542     2.4055     1.0286     0.8250     3.1580 
   C  31    2.9076     3.3552     3.5457     2.1022     0.8220     4.1341 
   C  32    2.1340     2.1324     1.4718     2.9020     4.3181     1.4700 

              C  13      N  14      C  15      N  16      O  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   N  14    3.5905     0.0000 
   C  15    6.3425     2.7521     0.0000 
   N  16    0.8275     4.2792     7.0221     0.0000 
   O  17    2.8631     2.9791     5.1963     2.9703     0.0000 
   O  18    4.3580     1.4280     2.5325     5.1448     4.3694     0.0000 
   O  19    1.6583     3.7780     6.3773     1.4280     1.6466     4.9476 
   O  20    0.8250     3.7753     6.4850     1.4352     3.6021     4.2792 
   C  21    3.2932     1.4301     3.5836     3.7686     1.6508     2.8580 
   C  22    1.4250     5.0080     7.7597     0.8233     3.7747     5.7647 
   C  23    3.7782     7.1792     9.8827     2.9705     5.1357     8.1137 
   C  24    2.1785     5.7042     8.4462     1.4250     4.1165     6.5365 
   F  25    4.5899     7.9420    10.6240     3.7754     5.7576     8.9109 
   C  26    3.2887     6.5251     9.1927     2.4612     4.3408     7.5389 
   C  27    3.5888     7.1292     9.8702     2.8500     5.3924     7.9420 
   C  28    2.4704     5.7606     8.4554     1.6430     3.7673     6.7386 
   C  29    2.8583     6.4374     9.1879     2.1843     4.9448     7.1865 
   C  30    3.4860     1.0001     3.1375     4.2688     3.6646     0.8769 
   C  31    2.3395     1.6351     4.2340     3.1426     3.1761     2.0275 
   C  32    7.1509     3.5637     0.8255     7.8397     6.0005     3.1864 

              O  19      O  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   O  19    0.0000 
   O  20    2.4833     0.0000 
   C  21    2.8500     3.7747     0.0000 
   C  22    2.1802     1.6508     4.5794     0.0000 
   C  23    3.5849     4.1269     6.4245     2.4762     0.0000 
   C  24    2.4699     2.4741     5.1367     0.8233     1.6529     0.0000 
   F  25    4.2750     4.9502     7.1250     3.2995     0.8233     2.4762 
   C  26    2.8375     3.7735     5.6875     2.1752     0.8301     1.4254 
   C  27    3.7672     3.7782     6.5269     2.1793     0.8250     1.4251 
   C  28    2.1728     2.9731     4.9997     1.4259     1.4293     0.8250 
   C  29    3.2983     2.9785     5.9385     1.4333     1.4311     0.8284 
   C  30    4.1016     3.4463     2.3053     4.8979     7.2372     5.6640 
   C  31    3.1850     2.2800     2.3043     3.7382     6.1120     4.5163 
   C  32    7.2020     7.2677     4.4001     8.5710    10.7072     9.2644 

              F  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   F  25    0.0000 
   C  26    1.4375     0.0000 
   C  27    1.4280     1.4271     0.0000 
   C  28    2.1835     0.8183     1.6440     0.0000 
   C  29    2.1811     1.6501     0.8203     1.4306     0.0000 
   C  30    8.0340     6.6634     7.0728     5.8621     6.3235     0.0000 
   C  31    6.9178     5.5748     5.9165     4.7635     5.1590     1.1708 
   C  32   11.4494    10.0181    10.6889     9.2802    10.0011     3.8740 

              C  31      C  32
              ----------------------
   C  31    0.0000 
   C  32    5.0013     0.0000 



ATOMIC CHARGES
   C   1    0.1809892886
   C   2    0.2732574028
   C   3    0.1408239438
   N   4   -0.2226078014
   N   5   -0.2780790377
   C   6    0.3026023932
   C   7    0.3055171237
   N   8   -0.1023701522
   O   9   -0.4161291952
   C  10    0.3204927101
   C  11    0.1292457946
   N  12   -0.1112359151
   C  13    0.2862322086
   N  14   -0.1938034659
   C  15    0.2271418292
   N  16   -0.1954179597
   O  17   -0.2633612001
   O  18   -0.2631477661
   O  19   -0.2796674147
   O  20   -0.2665816058
   C  21    0.1348611781
   C  22    0.1418501751
   C  23    0.1401252412
   C  24   -0.0004081306
   F  25   -0.2041720939
   C  26    0.0293691416
   C  27    0.0293691416
   C  28   -0.0002491777
   C  29   -0.0002491777
   C  30    0.0294396314
   C  31    0.0294396314
   C  32    0.0967232589


BOND ANGLES
   2    1    4  Car  Car  Nar    119.566
   2    1   13  Car  Car   C2    120.069
   4    1   13  Nar  Car   C2    120.365
   1    2    6  Car  Car  Car    120.566
   1    2   19  Car  Car   O3    120.566
   6    2   19  Car  Car   O3    118.868
   4    3    5  Nar  Car  Nar    119.566
   4    3   11  Nar  Car   C3    120.365
   5    3   11  Nar  Car   C3    120.069
   1    4    3  Car  Nar  Car    120.868
   3    5   21  Car  Nar   C3    120.069
   3    5    6  Car  Nar  Car    120.566
   6    5   21  Car  Nar   C3    119.365
   2    6   17  Car  Car   O2    120.566
   2    6    5  Car  Car  Nar    118.868
   5    6   17  Nar  Car   O2    120.566
   8    7   10  Nar  Car   C2    126.123
   9    7   10   O2  Car   C2    126.233
   8    7    9  Nar  Car   O2    107.644
   7    8   12  Car  Nar  Nar    108.045
   7    9   15  Car   O2  Car    108.441
   7   10   14  Car   C2  Nam    120.150
   7   10   18  Car   C2   O2    120.645
  14   10   18  Nam   C2   O2    119.205
   3   11   14  Car   C3  Nam    120.009
   3   11   30  Car   C3   C3    165.476
   3   11   31  Car   C3   C3     74.867
  14   11   30  Nam   C3   C3     74.515
  14   11   31  Nam   C3   C3    165.125
  30   11   31   C3   C3   C3     90.610
   8   12   15  Nar  Nar  Car    108.078
   1   13   16  Car   C2  Nam    119.365
   1   13   20  Car   C2   O2    120.069
  16   13   20  Nam   C2   O2    120.566
  10   14   11   C2  Nam   C3    120.296
   9   15   32   O2  Car   C3    126.054
   9   15   12   O2  Car  Nar    107.792
  12   15   32  Nar  Car   C3    126.154
  13   16   22   C2  Nam   C3    119.365
  16   22   24  Nam   C3  Car    119.863
  25   23   27    F  Car  Car    120.069
  26   23   27  Car  Car  Car    119.140
  25   23   26    F  Car  Car    120.791
  22   24   28   C3  Car  Car    119.777
  22   24   29   C3  Car  Car    120.402
  28   24   29  Car  Car  Car    119.821
  23   26   28  Car  Car  Car    120.245
  23   27   29  Car  Car  Car    120.861
  24   28   26  Car  Car  Car    120.323
  24   29   27  Car  Car  Car    119.610


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