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Naltrexone Hydrochloride
Naltrexone Hydrochloride ID: B187218
CAS:16676-29-2
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:[C@]123[C@@]4(C(N(CC5CC5)CC3)Cc3c1c(O[C@H]2C(=O)CC4)c(cc3)O)O.Cl	
FORMULA: C20H24ClNO4
MASS: 377.8619
EXACT MASS: 377.1393859
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7204     0.0000 
   C   3    0.7167     1.2435     0.0000 
   C   4    0.7168     1.2458     1.2414     0.0000 
   C   5    1.2414     1.8990     0.7168     1.4333     0.0000 
   O   6    1.2296     1.9428     1.1976     0.9397     0.8531     0.0000 
   C   7    1.2417     0.7132     1.4337     1.8967     2.1505     2.4352 
   N   8    1.6994     1.0119     2.0234     2.2535     2.7369     2.9279 
   C   9    1.2435     1.4333     0.7204     1.8990     1.2458     1.9024 
   C  10    1.4337     1.2393     1.2417     2.1505     1.8967     2.4192 
   C  11    0.7248     0.8780     0.5517     1.4292     1.2652     1.6738 
   C  12    1.2399     0.7125     1.8936     1.4352     2.4812     2.3196 
   C  13    1.2377     1.4352     1.8922     0.7125     2.1458     1.5777 
   C  14    2.3992     1.7295     2.6387     2.9734     3.3547     3.6209 
   C  15    1.8962     2.4849     1.2414     2.1500     0.7167     1.4802 
   C  16    1.5545     1.1766     1.5176     2.2574     2.2066     2.6501 
   C  17    2.7888     2.0719     3.1584     3.2542     3.8710     4.0147 
   C  18    2.9986     2.2887     3.4892     3.3299     4.1779     4.1814 
   C  19    3.4687     2.7484     3.8661     3.8880     4.5766     4.6864 
   C  20    1.8976     2.1500     1.2435     2.4849     1.4372     2.2544 
   C  21    1.4250     1.2363     2.1417     1.2342     2.5759     2.1721 
   O  22    1.4316     0.7112     1.8933     1.8959     2.5815     2.6506 
   O  23    1.8873     2.1463     2.4735     1.2321     2.5749     1.8392 
   C  24    2.1500     2.5850     1.4333     2.5840     1.2414     2.0882 
   O  25    2.4807     3.1242     1.8936     2.5830     1.2393     1.7393 
  Cl  26    2.7142     2.6032     2.2788     3.4148     2.7043     3.4465 

              C   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    0.6195     0.0000 
   C   9    1.2393     1.8538     0.0000 
   C  10    0.7167     1.2610     0.7132     0.0000 
   C  11    0.8913     1.4962     0.5736     0.7573     0.0000 
   C  12    1.2357     1.1634     2.1458     1.8909     1.5873     0.0000 
   C  13    2.1484     2.3254     2.4812     2.5815     1.9471     1.2458 
   C  14    1.2091     0.7208     2.3246     1.6335     2.0900     1.8223 
   C  15    2.5844     3.1997     1.4372     2.1505     1.7090     3.1218 
   C  16    0.5039     0.9310     1.0759     0.3748     0.9821     1.7396 
   C  17    1.7431     1.1351     2.9476     2.2883     2.6296     1.9070 
   C  18    2.1673     1.5562     3.4065     2.8072     3.0028     1.8980 
   C  19    2.4557     1.8448     3.6582     2.9908     3.3408     2.4870 
   C  20    1.8949     2.4868     0.7167     1.2393     1.2841     2.8625 
   C  21    1.8901     1.8818     2.5769     2.4756     2.0041     0.7184 
   O  22    0.7125     0.4502     1.8909     1.4292     1.4256     0.7132 
   O  23    2.8596     3.0174     3.1175     3.2762     2.6108     1.8959 
   C  24    2.4828     3.0965     1.2435     1.8964     1.7158     3.2809 
   O  25    3.2816     3.8926     2.1505     2.8637     2.3966     3.7205 
  Cl  26    2.0088     2.3817     1.5585     1.3643     1.9897     3.2352 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.0283     0.0000 
   C  15    2.8625     3.7418     0.0000 
   C  16    2.5957     1.2588     2.5093     0.0000 
   C  17    3.1517     0.7145     4.3271     1.9174     0.0000 
   C  18    3.0745     1.3792     4.7094     2.4549     0.7105     0.0000 
   C  19    3.7079     1.3758     5.0400     2.6177     0.7130     0.7126 
   C  20    3.1218     2.8550     1.2458     1.6078     3.5252     4.0409 
   C  21    0.7147     2.5317     3.2761     2.3862     2.5415     2.3904 
   O  22    1.8967     1.1318     3.1209     1.1769     1.3681     1.5971 
   O  23    0.7112     3.7090     3.2753     3.3042     3.7750     3.6141 
   C  24    3.2801     3.5294     0.7168     2.2711     4.1776     4.6500 
   O  25    3.2793     4.4502     0.7132     3.2220     5.0243     5.3824 
  Cl  26    3.9181     2.3899     2.5846     1.5126     3.1022     3.7575 

              C  19      C  20      C  21      O  22      O  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    4.2235     0.0000 
   C  21    3.0478     3.2769     0.0000 
   O  22    2.0375     2.5790     1.4316     0.0000 
   O  23    4.2823     3.7170     1.2375     2.5796     0.0000 
   C  24    4.8844     0.7204     3.5750     3.1202     3.7831     0.0000 
   O  25    5.7364     1.8967     3.7831     3.7869     3.5750     1.2375 
  Cl  26    3.7092     1.3401     3.8395     2.6860     4.5967     1.9817 

              O  25     Cl  26
              ----------------------
   O  25    0.0000 
  Cl  26    3.2118     0.0000 



ATOMIC CHARGES
   C   1    0.0935241080
   C   2    0.1476702049
   C   3    0.0167200677
   C   4    0.2283732734
   C   5    0.1734918283
   O   6   -0.4684414740
   C   7    0.0904140135
   N   8   -0.2714836427
   C   9   -0.0214183925
   C  10    0.0445850351
   C  11    0.0278502921
   C  12    0.0401072528
   C  13    0.1907273398
   C  14    0.0720881141
   C  15    0.2289546127
   C  16    0.0726751210
   C  17    0.0159917830
   C  18    0.0014282284
   C  19    0.0014282284
   C  20   -0.0010435052
   C  21    0.0708980145
   O  22   -0.2238017792
   O  23   -0.2922786098
   C  24    0.0448742155
   O  25   -0.2833343297
  Cl  26    0.0000000000


BOND ANGLES
   2    1    3   C3   C3  Car    119.825
   2    1    4   C3   C3   C3    120.183
   2    1   11   C3   C3   C3     74.825
   3    1    4  Car   C3   C3    119.992
   3    1   11  Car   C3   C3     45.000
   4    1   11   C3   C3   C3    164.992
   1    2    7   C3   C3   C3    120.019
   1    2   12   C3   C3   C3    119.825
   1    2   22   C3   C3   O3    179.974
   7    2   12   C3   C3   C3    120.156
   7    2   22   C3   C3   O3     60.027
  12    2   22   C3   C3   O3     60.129
   1    3    5   C3  Car  Car    119.992
   1    3    9   C3  Car  Car    119.825
   5    3    9  Car  Car  Car    120.183
   1    4    6   C3   C3   O3     94.897
   1    4   13   C3   C3   C2    119.992
   6    4   13   O3   C3   C2    145.111
   3    5   15  Car  Car  Car    119.992
   3    5    6  Car  Car   O3     99.061
   6    5   15   O3  Car  Car    140.947
   4    6    5   C3   O3  Car    106.058
   2    7    8   C3   C3   N3     98.566
   2    7   10   C3   C3   C3    120.156
   8    7   10   N3   C3   C3    141.278
  14    8   16   C3   N3   C3     98.493
   7    8   16   C3   N3   C3     30.229
   7    8   14   C3   N3   C3    128.722
   3    9   10  Car  Car   C3    120.019
   3    9   20  Car  Car  Car    119.825
  10    9   20   C3  Car  Car    120.156
   7   10    9   C3   C3  Car    120.156
   1   11   16   C3   C3   C3    130.620
   2   12   21   C3   C3   C3    119.541
   4   13   21   C3   C2   C3    119.707
   4   13   23   C3   C2   O2    119.871
  21   13   23   C3   C2   O2    120.422
   8   14   17   N3   C3   C3    104.524
   5   15   25  Car  Car   O3    120.156
   5   15   24  Car  Car  Car    119.992
  24   15   25  Car  Car   O3    119.852
   8   16   11   N3   C3   C3    102.873
  14   17   18   C3   C3   C3    150.866
  14   17   19   C3   C3   C3    149.053
  18   17   19   C3   C3   C3     60.081
  17   18   19   C3   C3   C3     60.136
  17   19   18   C3   C3   C3     59.783
   9   20   24  Car  Car  Car    119.825
  12   21   13   C3   C3   C2    120.752
  15   24   20  Car  Car  Car    120.183


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


CHIRAL ATOMS
  17   18   19   17      0.026
  17   18   19   17      0.026
  17   18   19   17      0.026
  17   18   19   17      0.026