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4-Amino-5-(2,3-dimethoxy-phenyl)-4H
4-Amino-5-(2,3-dimethoxy-phenyl)-4H
ID: BP-12015
Supplier:BroadPharm

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SMILES:c1(n(c(nn1)S)N)c1c(c(OC)ccc1)OC	
FORMULA: C10H12N4O2S
MASS: 252.2929
EXACT MASS: 252.0680966
INTERATOMIC DISTANCES

              C   1      N   2      N   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.5986     0.0000 
   N   3    0.5991     0.9706     0.0000 
   C   4    0.9708     0.6018     0.9718     0.0000 
   C   5    0.6011     1.0681     1.0690     1.5536     0.0000 
   N   6    0.9706     0.9723     0.6007     0.6010     1.5534     0.0000 
   C   7    1.0375     1.6023     1.2510     1.9975     0.5974     1.8350 
   N   8    1.0820     0.5993     1.5573     1.0550     1.3290     1.5466 
   S   9    1.5477     1.0671     1.5485     0.5949     2.1084     1.0655 
   C  10    1.5870     2.1049     1.8520     2.5577     1.0375     2.4329 
   C  11    1.0399     1.2513     1.6055     1.8367     0.6000     1.9995 
   O  12    1.1985     1.7951     1.1000     2.0274     1.0377     1.6918 
   O  13    2.0750     2.6323     2.2190     3.0316     1.5828     2.8187 
   C  14    1.5863     1.8486     2.1059     2.4311     1.0377     2.5568 
   C  15    1.7996     2.2035     2.2056     2.7390     1.1985     2.7393 
   C  16    1.7839     2.3825     1.6866     2.6258     1.5205     2.2669 
   C  17    2.6132     3.1422     2.8053     3.5810     2.0750     3.4026 

              C   7      N   8      S   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    1.9234     0.0000 
   S   9    2.5828     1.2786     0.0000 
   C  10    0.6011     2.3186     3.1307     0.0000 
   C  11    1.0377     1.2232     2.3087     1.1985     0.0000 
   O  12    0.6000     2.2471     2.6202     1.0399     1.5865     0.0000 
   O  13    1.0375     2.8950     3.6192     0.5974     1.7959     1.1985 
   C  14    1.2000     1.7775     2.9053     1.0399     0.5974     1.8000 
   C  15    1.0399     2.2596     3.2690     0.6000     1.0375     1.5879 
   C  16    0.9509     2.8037     3.2179     1.0557     1.9841     0.5993 
   C  17    1.5870     3.3375     4.1606     1.0375     2.1600     1.7996 

              O  13      C  14      C  15      C  16      C  17
              -------------------------------------------------------
   O  13    0.0000 
   C  14    1.5863     0.0000 
   C  15    1.0377     0.6011     0.0000 
   C  16    0.8824     2.0381     1.6551     0.0000 
   C  17    0.6011     1.7996     1.1985     1.4387     0.0000 



ATOMIC CHARGES
   C   1    0.1862448617
   N   2   -0.1950338284
   N   3   -0.1266757974
   C   4    0.2196972402
   C   5    0.0742593288
   N   6   -0.1198458764
   C   7    0.1752915387
   N   8    0.0029869577
   S   9   -0.0078206996
   C  10    0.1724863374
   C  11    0.0063379296
   O  12   -0.4682692920
   O  13   -0.4683700098
   C  14    0.0034179328
   C  15    0.0400501877
   C  16    0.2526225666
   C  17    0.2526206223


BOND ANGLES
   2    1    3  Nar  Car  Nar    108.265
   2    1    5  Nar  Car  Car    125.808
   3    1    5  Nar  Car  Car    125.927
   1    2    4  Car  Nar  Car    107.939
   1    2    8  Car  Nar   N3    129.164
   4    2    8  Car  Nar   N3    122.898
   1    3    6  Car  Nar  Nar    108.000
   2    4    9  Nar  Car   S3    126.161
   2    4    6  Nar  Car  Nar    107.865
   6    4    9  Nar  Car   S3    125.974
   1    5    7  Car  Car  Car    119.917
   1    5   11  Car  Car  Car    119.939
   7    5   11  Car  Car  Car    120.145
   3    6    4  Nar  Nar  Car    107.932
   5    7   10  Car  Car  Car    119.917
   5    7   12  Car  Car   O3    120.145
  10    7   12  Car  Car   O3    119.939
   7   10   13  Car  Car   O3    119.917
   7   10   15  Car  Car  Car    119.939
  13   10   15   O3  Car  Car    120.145
   5   11   14  Car  Car  Car    120.145
   7   12   16  Car   O3   C3    104.899
  10   13   17  Car   O3   C3    119.917
  11   14   15  Car  Car  Car    119.917
  10   15   14  Car  Car  Car    119.939


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