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3-Amino-5-bromo-1-(3-chloro-benzyl)-1,3-dihydro-indol-2-one 1HCl salt
3-Amino-5-bromo-1-(3-chloro-benzyl)-1,3-dihydro-indol-2-one 1HCl salt ID: B204159
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:N1(C(=O)C(c2c1ccc(c2)Br)N)Cc1cc(Cl)ccc1	
FORMULA: C15H12BrClN2O
MASS: 351.6256
EXACT MASS: 349.9821527
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.4442     0.0000 
   C   3    0.7158     0.7181     0.0000 
   C   4    0.4427     0.7181     0.4416     0.0000 
   C   5    0.7166     0.4442     0.4427     0.7158     0.0000 
   C   6    0.4962     0.8889     1.1606     0.7698     1.2126     0.0000 
   C   7    0.8084     1.1544     0.7654     0.4424     1.1343     0.9186 
   C   8    1.1372     1.1560     0.4445     0.7689     0.8088     1.5374 
   O   9    0.9571     0.6250     1.3268     1.3268     0.9571     1.2198 
   C  10    0.7032     0.9639     1.4179     1.0789     1.3667     0.3652 
   N  11    1.2180     0.8822     0.7975     1.1807     0.5034     1.7130 
   C  12    1.3212     1.4667     0.7667     0.8848     1.1954     1.6142 
   C  13    1.1102     1.3872     1.8160     1.4434     1.7897     0.6749 
   C  14    1.1954     1.4667     0.8848     0.7667     1.3212     1.3606 
   C  15    1.4251     1.6157     2.1410     1.8032     2.0476     1.0528 
  Br  16    1.9227     2.0278     1.3101     1.4901     1.6967     2.2182 
  Cl  17    1.8609     2.0707     2.5751     2.2164     2.5003     1.4499 
   C  18    1.1741     1.1579     1.8262     1.6155     1.5984     1.0630 
   C  19    0.7567     0.8025     1.4271     1.1971     1.2458     0.6883 
   C  20    1.4517     1.5244     2.1467     1.8759     1.9685     1.2030 

              C   7      C   8      O   9      C  10      N  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8875     0.0000 
   O   9    1.7483     1.7494     0.0000 
   C  10    1.2797     1.8282     1.0907     0.0000 
   N  11    1.5601     0.9561     1.1934     1.8426     0.0000 
   C  12    0.7654     0.4445     2.0867     1.9508     1.3995     0.0000 
   C  13    1.5600     2.2086     1.4442     0.4242     2.2667     2.2835 
   C  14    0.4425     0.7690     2.0867     1.7203     1.6482     0.4416 
   C  15    1.9612     2.5548     1.5090     0.7267     2.4929     2.6660 
  Br  16    1.3410     0.8880     2.6334     2.5575     1.7653     0.6069 
  Cl  17    2.3266     2.9783     1.9476     1.1577     2.9488     3.0582 
   C  18    1.9211     2.2696     0.8429     0.7256     1.9650     2.4946 
   C  19    1.5070     1.8675     0.7131     0.4194     1.6635     2.0779 
   C  20    2.1161     2.5828     1.2627     0.8381     2.3632     2.7600 

              C  13      C  14      C  15     Br  16     Cl  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0000     0.0000 
   C  15    0.4176     2.4032     0.0000 
  Br  16    2.8844     0.9340     3.2708     0.0000 
  Cl  17    0.7755     2.7630     0.4562     3.6576     0.0000 
   C  18    0.8416     2.3448     0.7274     3.0932     1.1302     0.0000 
   C  19    0.7313     1.9272     0.8400     2.6784     1.2948     0.4190 
   C  20    0.7265     2.5551     0.4194     3.3660     0.7368     0.4200 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    0.7267     0.0000 



ATOMIC CHARGES
   N   1   -0.2531548984
   C   2    0.2513260298
   C   3    0.0180117307
   C   4    0.0520462737
   C   5    0.1915296537
   C   6    0.1247853647
   C   7    0.0151537600
   C   8    0.0055319350
   O   9   -0.2726003837
   C  10   -0.0011594273
   N  11   -0.1181846091
   C  12    0.0343909316
   C  13    0.0087934312
   C  14    0.0079560665
   C  15    0.0574116738
  Br  16   -0.0490072790
  Cl  17   -0.0822539817
   C  18    0.0005966613
   C  19   -0.0025482209
   C  20    0.0113752883


BOND ANGLES
   2    1    4   C2  Nam  Car    108.132
   2    1    6   C2  Nam   C3    141.844
   4    1    6  Car  Nam   C3    110.024
   1    2    5  Nam   C2   C3    107.545
   1    2    9  Nam   C2   O2    126.227
   5    2    9   C3   C2   O2    126.227
   4    3    8  Car  Car  Car    120.413
   4    3    5  Car  Car   C3    108.095
   5    3    8   C3  Car  Car    131.491
   1    4    3  Nam  Car  Car    108.095
   3    4    7  Car  Car  Car    119.955
   1    4    7  Nam  Car  Car    131.949
   2    5   11   C2   C3   N3    137.111
   2    5    3   C2   C3  Car    108.132
   3    5   11  Car   C3   N3    114.757
   1    6   10  Nam   C3  Car    108.493
   4    7   14  Car  Car  Car    120.096
   3    8   12  Car  Car  Car    119.180
   6   10   13   C3  Car  Car    117.326
   6   10   19   C3  Car  Car    122.467
  13   10   19  Car  Car  Car    120.207
  14   12   16  Car  Car   Br    125.219
   8   12   14  Car  Car  Car    120.407
   8   12   16  Car  Car   Br    114.374
  10   13   15  Car  Car  Car    119.374
   7   14   12  Car  Car  Car    119.949
  13   15   17  Car  Car   Cl    125.065
  13   15   20  Car  Car  Car    120.418
  17   15   20   Cl  Car  Car    114.516
  19   18   20  Car  Car  Car    120.026
  10   19   18  Car  Car  Car    119.874
  15   20   18  Car  Car  Car    120.100


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


CHIRAL ATOMS
  18   20   15   17    179.974