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3-Amino-1-(3,4-dichloro-benzyl)-5-nitro-1,3-dihydro-indol-2-one 1HCl salt
3-Amino-1-(3,4-dichloro-benzyl)-5-nitro-1,3-dihydro-indol-2-one 1HCl salt ID: B204171
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(ccc2c(c1)C(C(=O)N2Cc1ccc(c(c1)Cl)Cl)N)[N+](=O)[O-]	
FORMULA: C15H11Cl2N3O3
MASS: 352.1721
EXACT MASS: 351.0177466
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.4429     0.0000 
   C   3    0.7670     0.4428     0.0000 
   C   4    0.8857     0.7670     0.4428     0.0000 
   C   5    0.7670     0.8857     0.7670     0.4429     0.0000 
   C   6    0.4428     0.7671     0.8857     0.7671     0.4428     0.0000 
   N   7    1.3220     1.1960     0.8091     0.4428     0.7165     1.1355 
   C   8    1.4653     1.4653     1.1534     0.7166     0.7166     1.1534 
   C   9    1.1961     1.3221     1.1355     0.7166     0.4429     0.8092 
   N  10    1.3999     1.6490     1.5610     1.1810     0.7969     0.9579 
   C  11    1.6176     1.3627     0.9204     0.7724     1.1645     1.5382 
   C  12    1.9518     1.7196     1.2786     1.0793     1.4204     1.8275 
   C  13    2.3099     2.0321     1.5908     1.4621     1.8288     2.2234 
   C  14    2.6780     2.4264     1.9837     1.8071     2.1330     2.5500 
   C  15    2.7353     2.5445     2.1081     1.8496     2.1044     2.5414 
   C  16    2.4403     2.3026     1.8837     1.5646     1.7610     2.2034 
   C  17    2.0297     1.8825     1.4643     1.1490     1.3770     1.8154 
  Cl  18    3.2377     3.0603     2.6255     2.3534     2.5800     3.0213 
  Cl  19    2.6516     2.5909     2.2053     1.8254     1.9106     2.3452 
   O  20    2.0229     2.0228     1.6862     1.2632     1.2633     1.6865 
   N  21    0.6123     0.9411     1.3482     1.4963     1.3146     0.8923 
   O  22    0.6431     0.6082     0.4414     0.2517     0.3271     0.5312 
   O  23    1.6018     1.5891     2.0026     2.3529     2.3615     2.0228 

              N   7      C   8      C   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    0.4429     0.0000 
   C   9    0.7165     0.4428     0.0000 
   N  10    1.2173     0.8809     0.5028     0.0000 
   C  11    0.4995     0.8913     1.2158     1.7156     0.0000 
   C  12    0.7052     0.9680     1.3698     1.8454     0.3621     0.0000 
   C  13    1.1187     1.3820     1.7898     2.2620     0.6941     0.4203 
   C  14    1.4174     1.5863     2.0215     2.4573     1.0669     0.7279 
   C  15    1.4188     1.4662     1.9085     2.2912     1.2018     0.8406 
   C  16    1.1219     1.0848     1.5216     1.8811     1.0457     0.7279 
   C  17    0.7078     0.7553     1.1969     1.6176     0.6611     0.4203 
  Cl  18    1.9162     1.9067     2.3409     2.6743     1.7210     1.3597 
  Cl  19    1.3990     1.1941     1.5723     1.8104     1.4689     1.1982 
   O  20    0.8970     0.5622     0.8973     1.1487     1.1761     1.0659 
   N  21    1.9286     2.0308     1.7010     1.7681     2.2271     2.5638 
   O  22    0.6792     0.8665     0.7294     1.1238     1.0197     1.3310 
   O  23    2.7851     3.0282     2.7969     2.9672     2.9004     3.2625 

              C  13      C  14      C  15      C  16      C  17     Cl  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.4202     0.0000 
   C  15    0.7279     0.4203     0.0000 
   C  16    0.8405     0.7280     0.4203     0.0000 
   C  17    0.7280     0.8406     0.7279     0.4202     0.0000 
  Cl  18    1.2006     0.8075     0.5192     0.8226     1.2108     0.0000 
  Cl  19    1.3510     1.1970     0.8064     0.5105     0.8082     0.9479 
   O  20    1.4009     1.4514     1.1934     0.7731     0.6735     1.5307 
   N  21    2.9177     3.2895     3.3451     3.0413     2.6347     3.8447 
   O  22    1.7117     2.0588     2.0952     1.7976     1.3866     2.5953 
   O  23    3.5166     3.9312     4.1012     3.8854     3.4654     4.6202 

             Cl  19      O  20      N  21      O  22      O  23
              -------------------------------------------------------
  Cl  19    0.0000 
   O  20    0.6791     0.0000 
   N  21    3.2247     2.5749     0.0000 
   O  22    2.0277     1.4282     1.2501     0.0000 
   O  23    4.1783     3.5903     1.2472     2.1627     0.0000 



ATOMIC CHARGES
   C   1    0.2898812730
   C   2    0.0765273421
   C   3    0.0209535965
   C   4    0.0524158201
   C   5    0.0236236293
   C   6    0.0741102365
   N   7   -0.2531501168
   C   8    0.2513286044
   C   9    0.1917127279
   N  10   -0.1181820321
   C  11    0.1247860536
   C  12   -0.0011061285
   C  13   -0.0016824491
   C  14    0.0119785287
   C  15    0.0681793043
   C  16    0.0679379808
   C  17    0.0096467686
  Cl  18   -0.0813649731
  Cl  19   -0.0813742764
   O  20   -0.2726003726
   N  21    0.0809049928
   O  22    0.0414809301
   O  23   -0.5760074400


BOND ANGLES
   2    1   21  Car  Car  Ntr    125.465
   2    1    6  Car  Car  Car    120.004
   6    1   21  Car  Car  Ntr    114.530
   1    2    3  Car  Car  Car    119.992
   2    3    4  Car  Car  Car    120.014
   3    4    7  Car  Car  Nam    132.015
   5    4    7  Car  Car  Nam    107.992
   3    4    5  Car  Car  Car    119.993
   4    5    9  Car  Car   C3    107.995
   6    5    9  Car  Car   C3    132.002
   4    5    6  Car  Car  Car    120.004
   1    6    5  Car  Car  Car    119.992
   4    7    8  Car  Nam   C2    108.011
   4    7   11  Car  Nam   C3    109.948
   8    7   11   C2  Nam   C3    142.041
   7    8    9  Nam   C2   C3    107.997
   7    8   20  Nam   C2   O2    125.951
   9    8   20   C3   C2   O2    126.052
   5    9    8  Car   C3   C2    108.006
   8    9   10   C2   C3   N3    137.289
   5    9   10  Car   C3   N3    114.705
   7   11   12  Nam   C3  Car    108.816
  11   12   13   C3  Car  Car    124.868
  11   12   17   C3  Car  Car    115.144
  13   12   17  Car  Car  Car    119.987
  12   13   14  Car  Car  Car    120.009
  13   14   15  Car  Car  Car    120.004
  14   15   16  Car  Car  Car    119.987
  14   15   18  Car  Car   Cl    118.136
  16   15   18  Car  Car   Cl    121.877
  15   16   17  Car  Car  Car    120.009
  15   16   19  Car  Car   Cl    119.759
  17   16   19  Car  Car   Cl    120.233
  12   17   16  Car  Car  Car    120.004
   1   21   22  Car  Ntr   O2      5.415
   1   21   23  Car  Ntr   O-    114.586
  22   21   23   O2  Ntr   O-    120.001


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


CHIRAL ATOMS
   5    6    1   21    179.974