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N-Desmethyl zolmitriptan
N-Desmethyl zolmitriptan ID: B187333
CAS:139264-35-0
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C1(=O)NC(CO1)Cc1cc2c(c[nH]c2cc1)CCNC	
FORMULA: C15H19N3O2
MASS: 273.3303
EXACT MASS: 273.1477269
INTERATOMIC DISTANCES

              C   1      N   2      C   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    4.9746     0.0000 
   C   3    4.1572     1.3351     0.0000 
   N   4    0.8284     4.6347     3.6552     0.0000 
   C   5    5.4125     0.8268     1.3375     4.9658     0.0000 
   C   6    4.9617     1.3376     0.8222     4.4250     0.8308     0.0000 
   C   7    4.1506     0.8382     0.8250     3.7966     1.3505     1.3427 
   O   8    0.8244     4.4500     3.8130     1.3376     4.9787     4.6347 
   C   9    3.5230     2.1213     0.8275     2.9376     2.1519     1.5001 
   O  10    0.8250     5.7932     4.9789     1.4759     6.2375     5.7803 
   C  11    1.3375     3.8090     2.8625     0.8261     4.1572     3.6511 
   C  12    2.7355     2.4747     1.4333     2.2271     2.7395     2.2271 
   C  13    3.5149     1.5203     1.4250     3.2834     2.1596     2.1155 
   C  14    1.3348     3.6710     2.9870     1.3354     4.1671     3.8086 
   C  15    2.1526     3.2927     2.1851     1.5075     3.5169     2.9288 
   C  16    2.7355     2.2399     1.6497     2.4617     2.7395     2.4617 
   N  17    6.8878     3.2092     2.9544     6.2358     2.3870     2.1770 
   C  18    5.5048     2.0887     1.5397     4.8897     1.3817     0.8233 
   C  19    6.3069     2.3881     2.2400     5.7072     1.5660     1.4280 
   C  20    7.6779     3.6979     3.6620     7.0415     2.8768     2.8523 

              C   7      O   8      C   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    3.6586     0.0000 
   C   9    1.4311     3.3038     0.0000 
   O  10    4.9720     1.4666     4.3293     0.0000 
   C  11    2.9710     1.3375     2.1908     2.1385     0.0000 
   C  12    1.6508     2.4747     0.8305     3.5532     1.4292     0.0000 
   C  13    0.8192     2.9415     1.6500     4.3212     2.4694     1.4280 
   C  14    2.8625     0.8262     2.4920     2.1336     0.8250     1.6616 
   C  15    2.4699     2.1214     1.4333     2.9327     0.8269     0.8192 
   C  16    1.4250     2.2399     1.4321     3.5532     1.6461     0.8250 
   N  17    3.4977     6.6812     3.3836     7.6779     5.5503     4.2079 
   C  18    2.1633     5.2655     1.9832     6.3069     4.1698     2.7973 
   C  19    2.7094     6.0339     2.7849     7.1142     4.9757     3.5829 
   C  20    4.1145     7.4402     4.1600     8.4747     6.3412     4.9752 

              C  13      C  14      C  15      C  16      N  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.1877     0.0000 
   C  15    2.1739     1.4342     0.0000 
   C  16    0.8233     1.4375     1.4208     0.0000 
   N  17    4.2899     5.8616     4.7453     4.5997     0.0000 
   C  18    2.9182     4.4434     3.3846     3.1782     1.4243     0.0000 
   C  19    3.5146     5.2084     4.2003     3.8875     0.8212     0.8250 
   C  20    4.9269     6.6164     5.5444     5.3108     0.8250     2.1781 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    1.4243     0.0000 



ATOMIC CHARGES
   C   1    0.4212451369
   N   2   -0.2441764436
   C   3    0.0149090252
   N   4   -0.1663040185
   C   5    0.0946116592
   C   6   -0.0001827174
   C   7    0.0810187401
   O   8   -0.4316425211
   C   9   -0.0029778995
   O  10   -0.2245621208
   C  11    0.1466929409
   C  12   -0.0202470233
   C  13    0.0187657784
   C  14    0.2320386905
   C  15    0.0519499325
   C  16   -0.0026650468
   N  17   -0.2161768267
   C  18    0.0467680148
   C  19    0.0934703017
   C  20    0.1074643977


BOND ANGLES
   4    1    8  Nam   C2   O3    108.050
   4    1   10  Nam   C2   O2    126.409
   8    1   10   O3   C2   O2    125.541
   5    2    7  Car  Nar  Car    108.418
   6    3    9  Car  Car  Car    130.816
   7    3    9  Car  Car  Car    119.990
   6    3    7  Car  Car  Car    109.194
   1    4   11   C2  Nam   C3    107.882
   2    5    6  Nar  Car  Car    107.591
   3    6    5  Car  Car  Car    108.019
   5    6   18  Car  Car   C3    113.295
   3    6   18  Car  Car   C3    138.686
   2    7   13  Nar  Car  Car    133.080
   2    7    3  Nar  Car  Car    106.778
   3    7   13  Car  Car  Car    120.143
   1    8   14   C2   O3   C3    107.928
   3    9   12  Car  Car  Car    119.652
   4   11   15  Nam   C3   C3    131.550
   4   11   14  Nam   C3   C3    107.951
  14   11   15   C3   C3   C3    120.499
   9   12   15  Car  Car   C3    120.652
   9   12   16  Car  Car  Car    119.782
  15   12   16   C3  Car  Car    119.566
   7   13   16  Car  Car  Car    120.365
   8   14   11   O3   C3   C3    108.189
  11   15   12   C3   C3  Car    120.511
  12   16   13  Car  Car  Car    120.069
  19   17   20   C3   N3   C3    119.815
   6   18   19  Car   C3   C3    120.069
  17   19   18   N3   C3   C3    119.815


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


CHIRAL ATOMS
   7    2    5    6      0.026