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Desmethyl Imatinib (Desmethyl Gleevec)
Desmethyl Imatinib (Desmethyl Gleevec) ID: B187323
CAS:404844-02-6
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(nc(c2cnccc2)ccn1)Nc1cc(NC(=O)c2ccc(CN3CCNCC3)cc2)ccc1C	
FORMULA: C28H29N7O
MASS: 479.5762
EXACT MASS: 479.2433586
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      N   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.8203     0.0000 
   C   3    4.2875     5.0105     0.0000 
   C   4    1.4333     2.1793     2.8542     0.0000 
   N   5    0.8284     1.4251     3.5914     0.8233     0.0000 
   N   6    3.5931     4.2751     0.8269     2.1754     2.8500     0.0000 
   C   7    1.4168     0.8212     5.7043     2.8500     2.1738     5.0025 
   C   8    2.1843     2.8500     2.1826     0.8233     1.4250     1.4250 
   N   9    0.8250     1.4311     4.3638     1.6517     1.4285     3.7751 
   N  10    7.9545     8.6010     3.7819     6.5431     7.1850     4.3677 
   C  11    5.0160     5.7042     0.8233     3.5895     4.2792     1.4292 
   C  12    2.8583     3.5888     1.4292     1.4250     2.1785     0.8233 
   C  13    2.1810     1.4334     6.4404     3.5975     2.8584     5.7084 
   C  14    1.6559     2.4762     2.9687     0.8250     1.4280     2.4657 
   O  15    4.3669     5.1458     0.8167     2.9710     3.7753     1.4229 
   N  16    9.3095    10.0042     5.0312     7.8782     8.5792     5.7292 
   N  17    3.2902     2.4699     7.3224     4.5869     3.7754     6.5348 
   C  18    7.3310     7.9437     3.3004     5.9437     6.5415     3.7831 
   C  19    5.1458     5.7576     1.4331     3.7713     4.3539     1.6508 
   C  20    5.7083     6.4271     1.4208     4.2750     5.0052     2.1769 
   C  21    2.4833     3.3036     2.4735     1.4352     2.1865     2.1802 
   C  22    1.6461     1.4342     5.7730     2.9756     2.4745     5.1459 
   C  23    1.4208     1.6500     5.1459     2.4708     2.1762     4.5827 
   C  24    6.5407     7.1744     2.4699     5.1408     5.7624     2.9710 
   C  25    2.9761     3.7754     1.6461     1.6466     2.4699     1.4208 
   C  26    6.4372     7.1292     2.1761     5.0077     5.7042     2.8542 
   C  27    5.9426     6.5310     2.1802     4.5833     5.1408     2.4735 
   C  28    2.4762     1.6559     6.5479     3.7847     2.9797     5.7712 
   C  29    8.7298     9.3572     4.5976     7.3286     7.9489     5.1559 
   C  30    7.8814     8.5750     3.6079     6.4507     7.1500     4.3000 
   C  31    8.5875     9.3012     4.3000     7.1542     7.8773     5.0326 
   C  32    9.3712    10.0260     5.1569     7.9537     8.6080     5.7795 
   C  33    2.8418     2.1746     7.1293     4.2751     3.5835     6.4237 
   C  34    3.7676     2.9682     7.9427     5.1428     4.3571     7.1755 
   C  35    1.4388     2.1906     3.7831     1.4393     1.6583     3.3004 
   C  36    3.5805     2.8500     7.8544     5.0067     4.2751     7.1251 

              C   7      C   8      N   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.5844     0.0000 
   N   9    1.6457     2.4750     0.0000 
   N  10    9.3550     5.7718     8.1234     0.0000 
   C  11    6.4284     2.8542     5.1479     2.9773     0.0000 
   C  12    4.2751     0.8275     2.9715     5.1529     2.1811     0.0000 
   C  13    0.8346     4.2834     2.4804    10.0278     7.1376     5.0157 
   C  14    2.9717     1.4280     1.4333     6.7479     3.7726     1.6424 
   O  15    5.7660     2.4735     4.2875     4.1237     1.4208     1.6461 
   N  16   10.7245     7.1542     9.3831     1.6549     4.3001     6.4563 
   N  17    2.1770     5.1418     3.7739    10.7084     7.9420     5.9398 
   C  18    8.7153     5.1489     7.5582     0.8192     2.4771     4.5940 
   C  19    6.5277     2.9670     5.4032     2.8625     0.8333     2.4741 
   C  20    7.1250     3.5873     5.7658     2.4849     0.8197     2.8500 
   C  21    3.7796     1.6583     2.1875     6.2289     3.2968     1.4280 
   C  22    0.8293     3.7791     1.4292     9.5111     6.5433     4.3623 
   C  23    1.4275     3.2941     0.8192     8.9175     5.9403     3.7724 
   C  24    7.9349     4.3564     6.7441     1.4333     1.6466     3.7753 
   C  25    4.3571     1.4280     2.8583     5.4087     2.4694     0.8167 
   C  26    7.8511     4.2792     6.5400     1.6600     1.4250     3.5900 
   C  27    7.3121     3.7726     6.2207     2.1835     1.4280     3.2968 
   C  28    1.4321     4.3652     2.9790     9.9958     7.1879     5.1529 
   C  29   10.1222     6.5455     8.9233     0.8296     3.7860     5.9518 
   C  30    9.2959     5.7250     7.9668     0.8251     2.8708     5.0301 
   C  31   10.0042     6.4546     8.6270     1.4327     3.6097     5.7292 
   C  32   10.7755     7.1911     9.5165     1.4293     4.3709     6.5520 
   C  33    1.4250     5.0025     2.9649    10.7685     7.8509     5.7001 
   C  34    2.4699     5.7618     4.1156    11.4125     8.5963     6.5356 
   C  35    2.4754     2.1919     0.8296     7.5650     4.5940     2.4771 
   C  36    2.1785     5.7001     3.7704    11.4405     8.5543     6.4280 

              C  13      C  14      O  15      N  16      N  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.7874     0.0000 
   O  15    6.5479     2.8542     0.0000 
   N  16   11.4375     7.9654     5.1660     0.0000 
   N  17    1.4130     4.9460     7.5507    12.2046     0.0000 
   C  18    9.3611     6.2223     3.7755     2.4741     9.9875     0.0000 
   C  19    7.1780     4.1165     2.1807     4.3802     7.8490     2.1877 
   C  20    7.8585     4.3523     1.6388     3.6177     8.7117     2.1884 
   C  21    4.6022     0.8275     2.1826     7.3467     5.7735     5.7739 
   C  22    1.4367     2.8625     5.7167    10.8003     2.8497     8.9193 
   C  23    2.1896     2.1828     5.0160    10.1475     3.5876     8.3649 
   C  24    8.5990     5.3979     2.9646     2.9854     9.2768     0.8305 
   C  25    5.1529     1.4250     1.4292     6.5619     6.2191     4.9464 
   C  26    8.5626     5.1398     2.4636     2.8751     9.3523     1.4357 
   C  27    7.9418     4.9392     2.8487     3.7882     8.5542     1.4333 
   C  28    0.8167     4.1320     6.7531    11.4675     0.8140     9.2914 
   C  29   10.7781     7.5585     4.9532     1.4364    11.4125     1.4252 
   C  30   10.0083     6.5554     3.7910     1.4293    10.7852     1.4271 
   C  31   10.7337     7.2021     4.3792     0.8275    11.5489     2.1817 
   C  32   11.4542     8.1247     5.4151     0.8293    12.1361     2.1765 
   C  33    0.8161     4.3587     7.1797    12.1483     1.6375    10.1175 
   C  34    1.6352     5.4035     8.1127    12.8809     0.8212    10.7070 
   C  35    3.3100     0.8346     3.5997     8.7485     4.5924     7.0516 
   C  36    1.4167     5.1448     7.9427    12.8542     1.4171    10.7675 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.4352     0.0000 
   C  21    3.7801     3.7713     0.0000 
   C  22    6.7441     7.1827     3.6012     0.0000 
   C  23    6.2168     6.5351     2.8584     0.8269     0.0000 
   C  24    1.4292     1.4301     4.9434     8.1152     7.5476     0.0000 
   C  25    2.9703     2.9647     0.8275     4.2875     3.5931     4.1160 
   C  26    1.6565     0.8248     4.5848     7.9472     7.3201     0.8292 
   C  27    0.8228     1.6500     4.5890     7.5516     7.0355     0.8233 
   C  28    7.1333     7.9467     4.9595     2.1847     2.8596     8.5625 
   C  29    3.6002     3.3144     7.0526    10.3017     9.7220     2.1891 
   C  30    2.9910     2.2031     5.9603     9.3803     8.7381     1.6605 
   C  31    3.7975     2.8792     6.5619    10.0499     9.3809     2.4854 
   C  32    4.2917     3.7953     7.5666    10.9142    10.3027     2.8626 
   C  33    7.9307     8.5501     5.1469     1.6421     2.4690     9.3446 
   C  34    8.5500     9.3481     6.2241     2.9643     3.7712     9.9792 
   C  35    4.9511     5.1468     1.4333     2.1851     1.4252     6.2256 
   C  36    8.5873     9.2732     5.9434     2.4654     3.2923    10.0106 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    3.7712     0.0000 
   C  27    3.7724     1.4316     0.0000 
   C  28    5.4112     8.6050     7.8596     0.0000 
   C  29    6.2306     2.4897     2.8584    10.7161     0.0000 
   C  30    5.1630     1.4459     2.4838    10.0436     1.4327     0.0000 
   C  31    5.7889     2.1984     3.3086    10.7976     1.6584     0.8248 
   C  32    6.7570     2.9872     3.5959    11.4250     0.8248     1.6479 
   C  33    5.7630     9.2743     8.7056     1.4166    11.5294    10.7195 
   C  34    6.7412    10.0157     9.2748     1.4167    12.1319    11.4560 
   C  35    2.1867     5.9449     5.7739     3.7911     8.3792     7.3479 
   C  36    6.5356     9.9793     9.3446     1.6352    12.1867    11.4250 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.4327     0.0000 
   C  33   11.4292    12.1913     0.0000 
   C  34   12.2059    12.8417     1.4208     0.0000 
   C  35    7.9736     8.9320     3.7746     4.9452     0.0000 
   C  36   12.1494    12.8676     0.8233     0.8167     4.5867     0.0000 




ATOMIC CHARGES
   C   1    0.2408415514
   N   2   -0.2120886428
   C   3    0.2689752688
   C   4    0.0708855855
   N   5   -0.1779308386
   N   6   -0.1754029345
   C   7    0.0872671876
   C   8    0.0328816669
   N   9   -0.2106062194
   N  10   -0.2664407287
   C  11    0.0553640766
   C  12    0.0749540682
   C  13    0.0369633655
   C  14   -0.0064175233
   O  15   -0.2680085170
   N  16   -0.2151149210
   N  17   -0.2422687050
   C  18    0.0992160042
   C  19    0.0042970483
   C  20    0.0042970483
   C  21   -0.0016375581
   C  22    0.0399636154
   C  23    0.1034407270
   C  24   -0.0061370562
   C  25    0.0163695095
   C  26   -0.0027706104
   C  27   -0.0027706104
   C  28    0.1003362766
   C  29    0.0914052632
   C  30    0.0914052632
   C  31    0.1060406756
   C  32    0.1060406756
   C  33    0.0046438539
   C  34    0.0988851315
   C  35    0.0323916504
   C  36    0.0207293520


BOND ANGLES
   2    1    5  Nar  Car  Npl    119.610
   2    1    9  Nar  Car  Nar    120.861
   5    1    9  Npl  Car  Nar    119.530
   1    2    7  Car  Nar  Car    119.324
   6    3   11  Nam   C2  Car    120.009
   6    3   15  Nam   C2   O2    119.923
  11    3   15  Car   C2   O2    120.069
   5    4    8  Npl  Car  Car    119.863
   5    4   14  Npl  Car  Car    120.069
   8    4   14  Car  Car  Car    120.069
   1    5    4  Car  Npl  Car    120.402
   3    6   12   C2  Nam  Car    120.009
   2    7   13  Nar  Car  Car    119.909
   2    7   22  Nar  Car  Car    120.679
  13    7   22  Car  Car  Car    119.413
   4    8   12  Car  Car  Car    119.365
   1    9   23  Car  Nar  Car    119.566
  18   10   29   C3   N3   C3    119.618
  18   10   30   C3   N3   C3    120.434
  29   10   30   C3   N3   C3    119.948
   3   11   19   C2  Car  Car    119.780
   3   11   20   C2  Car  Car    119.716
  19   11   20  Car  Car  Car    120.504
   6   12    8  Nam  Car  Car    119.365
   6   12   25  Nam  Car  Car    120.069
   8   12   25  Car  Car  Car    120.566
   7   13   28  Car  Car  Car    120.276
   7   13   33  Car  Car  Car    119.363
  28   13   33  Car  Car  Car    120.361
   4   14   21  Car  Car  Car    120.566
   4   14   35  Car  Car   C3    120.276
  21   14   35  Car  Car   C3    119.158
  31   16   32   C3   N3   C3    119.702
  28   17   34  Car  Nar  Car    120.080
  10   18   24   N3   C3  Car    120.652
  11   19   27  Car  Car  Car    119.133
  11   20   26  Car  Car  Car    120.114
  14   21   25  Car  Car  Car    118.868
   7   22   23  Car  Car  Car    119.059
   9   23   22  Nar  Car  Car    120.511
  18   24   26   C3  Car  Car    119.782
  18   24   27   C3  Car  Car    120.150
  26   24   27  Car  Car  Car    120.069
  12   25   21  Car  Car  Car    120.566
  20   26   24  Car  Car  Car    119.670
  19   27   24  Car  Car  Car    120.510
  13   28   17  Car  Car  Nar    120.105
  10   29   32   N3   C3   C3    119.514
  10   30   31   N3   C3   C3    120.538
  16   31   30   N3   C3   C3    119.764
  16   32   29   N3   C3   C3    120.534
  13   33   36  Car  Car  Car    119.571
  17   34   36  Nar  Car  Car    119.815
  33   36   34  Car  Car  Car    120.069


TORSION ANGLES
   7    2    1    5    179.974
   7    2    1    9      0.026
  11    3    6   12    179.974
  15    3    6   12      0.026
   8    4    5    1    179.974
  14    4    5    1      0.026
   4    5    1    2    179.974
   4    5    1    9      0.026
   3    6   12    8    179.974
   3    6   12   25      0.026
  13    7    2    1    179.974
  22    7    2    1      0.026
  12    8    4    5    179.974
  12    8    4   14      0.026
  23    9    1    2      0.026
  23    9    1    5    179.974
  29   10   18   24    179.974
  30   10   18   24      0.026
  19   11    3    6      0.026
  19   11    3   15    179.974
  20   11    3    6    179.974
  20   11    3   15      0.026
   6   12    8    4    179.974
  25   12    8    4      0.026
  28   13    7    2      0.026
  28   13    7   22    179.974
  33   13    7    2    179.974
  33   13    7   22      0.026
  21   14    4    5    179.974
  21   14    4    8      0.026
  35   14    4    5      0.026
  35   14    4    8    179.974
  32   16   31   30      0.026
  34   17   28   13      0.026
  10   18   24   26      0.026
  10   18   24   27    179.974
  27   19   11    3    179.974
  27   19   11   20      0.026
  26   20   11    3    179.974
  26   20   11   19      0.026
  25   21   14    4      0.026
  25   21   14   35    179.974
   7   22   23    9      0.026
  22   23    9    1      0.026
  18   24   26   20    179.974
  27   24   26   20      0.026
  12   25   21   14      0.026
  24   26   20   11      0.026
  24   27   19   11      0.026
  17   28   13    7    179.974
  17   28   13   33      0.026
  32   29   10   18    179.974
  32   29   10   30      0.026
  31   30   10   18    179.974
  31   30   10   29      0.026
  16   31   30   10      0.026
  16   32   29   10      0.026
  36   33   13    7    179.974
  36   33   13   28      0.026
  17   34   36   33      0.026
  34   36   33   13      0.026
  23   22    7    2      0.026
  23   22    7   13    179.974
  21   25   12    6    179.974
  21   25   12    8      0.026
  28   17   34   36      0.026
  18   24   27   19    179.974
  26   24   27   19      0.026
  31   16   32   29      0.026