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N-Desmethyl tamoxifen HCl
N-Desmethyl tamoxifen HCl ID: B187332
CAS:10540-29-1
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C(=C(\c1ccccc1)/CC)(\c1ccc(cc1)OCCNC)/c1ccccc1.Cl	
FORMULA: C25H28ClNO
MASS: 393.9489
EXACT MASS: 393.1859422
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8192     0.0000 
   C   3    0.8333     1.4280     0.0000 
   C   4    0.8301     1.4375     1.4342     0.0000 
   C   5    1.4251     0.8254     1.6445     2.1900     0.0000 
   C   6    1.4280     1.6417     0.8192     2.1821     1.4171     0.0000 
   C   7    1.4280     2.1739     0.8192     1.6417     2.4636     1.4250 
   C   8    2.4708     2.9620     1.6375     2.9650     2.8415     1.4243 
   C   9    2.1821     2.8487     1.4208     2.4667     2.9617     1.6466 
   C  10    2.1821     2.4667     1.4208     2.8550     2.1703     0.8250 
   N  11    5.1625     5.7774     4.3683     5.4096     5.7144     4.2973 
   C  12    1.4208     0.8250     2.1821     1.6574     1.4316     2.4667 
  Cl  13    4.0065     4.6837     3.2559     4.1774     4.7388     3.3462 
   O  14    3.2958     3.7680     2.4625     3.7704     3.5792     2.1781 
   C  15    1.4271     1.6574     2.1862     0.8250     2.4828     2.8550 
   C  16    1.4292     2.1795     1.6544     0.8120     2.8542     2.4735 
   C  17    2.1690     1.4209     2.4600     2.8583     0.8155     2.1617 
   C  18    1.6529     1.4316     1.4250     2.4828     0.8250     0.8171 
   C  19    4.5938     5.1442     3.7729     4.9417     5.0062     3.5962 
   C  20    5.9593     6.5504     5.1545     6.2284     6.4417     5.0286 
   C  21    3.7803     4.3564     2.9660     4.1167     4.2730     2.8559 
   C  22    2.1739     1.4280     2.8559     2.4807     1.6542     2.9660 
   C  23    2.1795     2.8542     2.4735     1.4167     3.5910     3.2927 
   C  24    2.8458     2.1736     2.9618     3.5950     1.4208     2.4600 
   C  25    2.4762     2.1833     2.1777     3.3061     1.4280     1.4251 
   C  26    2.1821     2.4807     2.8622     1.4280     3.3061     3.5934 
   C  27    2.9705     2.4720     2.8500     3.7845     1.6466     2.1746 
   C  28    2.4766     2.9790     2.9793     1.6466     3.7845     3.7787 

              C   7      C   8      C   9      C  10      N  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.4243     0.0000 
   C   9    0.8250     0.8212     0.0000 
   C  10    1.6466     0.8212     1.4250     0.0000 
   N  11    3.7908     2.8730     2.9852     3.6067     0.0000 
   C  12    2.8487     3.7680     3.5869     3.2917     6.5504     0.0000 
  Cl  13    2.5946     1.9837     1.8358     2.7992     1.2774     5.4193 
   O  14    2.1781     0.8250     1.4243     1.4243     2.1978     4.5808 
   C  15    2.4667     3.7704     3.2917     3.5919     6.2284     1.4375 
   C  16    1.4301     2.8544     2.1835     2.9733     4.9583     2.4694 
   C  17    3.2792     3.5700     3.7579     2.8358     6.4322     1.6493 
   C  18    2.1746     2.1676     2.4636     1.4171     5.0175     2.1861 
   C  19    3.3000     2.1874     2.4750     2.8580     0.8346     5.9412 
   C  20    4.6033     3.6110     3.7908     4.2973     0.8250     7.3347 
   C  21    2.4750     1.4316     1.6500     2.1802     1.4414     5.1431 
   C  22    3.5859     4.3524     4.2767     3.7721     7.1940     0.8233 
   C  23    2.1766     3.5850     2.8508     3.7724     5.4085     2.9710 
   C  24    3.7633     3.7606     4.1066     2.9586     6.5428     2.4684 
   C  25    2.8500     2.4616     2.9636     1.6404     5.1509     2.8596 
   C  26    2.9691     4.3565     3.7745     4.2829     6.6000     2.1892 
   C  27    3.5849     3.2848     3.7672     2.4636     5.9467     2.9732 
   C  28    2.8550     4.2793     3.5919     4.3622     6.2284     2.8625 

             Cl  13      O  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
  Cl  13    0.0000 
   O  14    1.6149     0.0000 
   C  15    4.9882     4.5827     0.0000 
   C  16    3.6901     3.5923     1.4166     0.0000 
   C  17    5.5073     4.2601     2.9785     3.5840     0.0000 
   C  18    4.1319     2.8415     2.9822     2.9745     1.4187     0.0000 
   C  19    1.2021     1.4337     5.7667     4.5931     5.6938     4.2751 
   C  20    2.0998     2.8730     7.0486     5.7833     7.1331     5.7144 
   C  21    0.8546     0.8254     4.9417     3.7810     4.9943     3.5825 
   C  22    6.1115     5.1390     2.1892     3.2927     1.4367     2.4792 
   C  23    4.1319     4.2751     1.6394     0.8192     4.2750     3.7767 
   C  24    5.7425     4.3450     3.7805     4.2750     0.8192     1.6430 
   C  25    4.4342     2.9588     3.7869     3.7794     1.6417     0.8233 
   C  26    5.3308     5.1425     0.8233     1.6417     3.7833     3.7869 
   C  27    5.2564     3.7637     4.1294     4.3604     1.4229     1.4250 
   C  28    4.9512     5.0098     1.4250     1.4250     4.3644     4.1294 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.4393     0.0000 
   C  21    0.8250     2.1940     0.0000 
   C  22    6.5398     7.9577     5.7651     0.0000 
   C  23    5.1431     6.2274     4.3577     3.7753     0.0000 
   C  24    5.7591     7.1867     5.1334     2.1806     5.0049     0.0000 
   C  25    4.3536     5.7733     3.7665     2.9782     4.5878     1.4259 
   C  26    6.2211     7.4250     5.4031     2.8625     1.4238     4.5916 
   C  27    5.1392     6.5455     4.5779     2.8596     5.1438     0.8250 
   C  28    5.9422     7.0486     5.1465     3.5987     0.8250     5.1478 

              C  25      C  26      C  27      C  28
              --------------------------------------------
   C  25    0.0000 
   C  26    4.5981     0.0000 
   C  27    0.8233     4.9527     0.0000 
   C  28    4.9527     0.8233     5.4103     0.0000 



ATOMIC CHARGES
   C   1   -0.0039607847
   C   2   -0.0221681149
   C   3   -0.0001039586
   C   4   -0.0003029959
   C   5   -0.0039635462
   C   6    0.0031024797
   C   7    0.0031024797
   C   8    0.1386202596
   C   9    0.0368985654
   C  10    0.0368985654
   N  11   -0.2125957458
   C  12    0.0263640887
  Cl  13    0.0000000000
   O  14   -0.4739050987
   C  15   -0.0000097669
   C  16   -0.0000097669
   C  17   -0.0003126512
   C  18   -0.0003126512
   C  19    0.1359492858
   C  20    0.1075953899
   C  21    0.2241124530
   C  22    0.0050217861
   C  23   -0.0000001228
   C  24   -0.0000098897
   C  25   -0.0000098897
   C  26   -0.0000001228
   C  27   -0.0000002465
   C  28   -0.0000000010


BOND ANGLES
   2    1    3   C2   C2  Car    119.566
   2    1    4   C2   C2  Car    121.293
   3    1    4  Car   C2  Car    119.140
   1    2    5   C2   C2  Car    120.113
   1    2   12   C2   C2   C3    119.566
   5    2   12  Car   C2   C3    120.321
   1    3    6   C2  Car  Car    119.566
   1    3    7   C2  Car  Car    119.566
   6    3    7  Car  Car  Car    120.868
   1    4   15   C2  Car  Car    119.140
   1    4   16   C2  Car  Car    121.004
  15    4   16  Car  Car  Car    119.855
   2    5   17   C2  Car  Car    119.967
   2    5   18   C2  Car  Car    120.321
  17    5   18  Car  Car  Car    119.712
   3    6   10  Car  Car  Car    119.566
   3    7    9  Car  Car  Car    119.566
   9    8   14  Car  Car   O3    119.815
   9    8   10  Car  Car  Car    120.370
  10    8   14  Car  Car   O3    119.815
   7    9    8  Car  Car  Car    119.815
   6   10    8  Car  Car  Car    119.815
  19   11   20   C3   N3   C3    120.276
   2   12   22   C2   C3   C3    120.069
   8   14   21  Car   O3   C3    120.321
   4   15   26  Car  Car  Car    120.069
   4   16   23  Car  Car  Car    120.579
   5   17   24  Car  Car  Car    120.722
   5   18   25  Car  Car  Car    120.069
  11   19   21   N3   C3   C3    120.568
  14   21   19   O3   C3   C3    120.613
  16   23   28  Car  Car  Car    120.143
  17   24   27  Car  Car  Car    119.858
  18   25   27  Car  Car  Car    119.863
  15   26   28  Car  Car  Car    119.863
  24   27   25  Car  Car  Car    119.777
  23   28   26  Car  Car  Car    119.492


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