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4-Amino-5-(3,5-dimethoxy-phenyl)-4H
4-Amino-5-(3,5-dimethoxy-phenyl)-4H
ID: BP-12012
CAS:750624-63-6
Supplier:BroadPharm

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SMILES:n1(c(nnc1S)c1cc(cc(c1)OC)OC)N	
FORMULA: C10H12N4O2S
MASS: 252.2929
EXACT MASS: 252.0680966
INTERATOMIC DISTANCES

              N   1      C   2      C   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.6024     0.0000 
   C   3    0.5989     0.9708     0.0000 
   N   4    0.9727     0.5992     0.9718     0.0000 
   N   5    0.9719     0.9707     0.6011     0.6007     0.0000 
   C   6    1.0681     0.5975     1.5496     1.0668     1.5503     0.0000 
   C   7    1.6064     1.0375     1.9975     1.2510     1.8350     0.6010 
   C   8    1.2513     1.0378     1.8334     1.6041     1.9971     0.6000 
   N   9    0.5994     1.0847     1.0541     1.5591     1.5468     1.3290 
   S  10    1.0217     1.5299     0.5993     1.5664     1.1084     2.0749 
   C  11    2.2036     1.7960     2.7351     2.2026     2.7360     1.1985 
   C  12    2.1049     1.5829     2.5536     1.8483     2.4291     1.0375 
   C  13    1.8522     1.5863     2.4311     2.1060     2.5569     1.0398 
   O  14    2.6365     2.0750     3.0316     2.2190     2.8187     1.5869 
   O  15    2.2216     2.0776     2.8196     2.6363     3.0336     1.5878 
   C  16    2.7566     2.1589     3.0508     2.1375     2.7279     1.7975 
   C  17    2.8018     2.6092     3.3973     3.1399     3.5766     2.0740 

              C   7      C   8      N   9      S  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0398     0.0000 
   N   9    1.9272     1.2232     0.0000 
   S  10    2.5671     2.2540     1.1996     0.0000 
   C  11    1.0378     1.0375     2.2596     3.2252     0.0000 
   C  12    0.5975     1.1985     2.3186     3.1027     0.6000     0.0000 
   C  13    1.2000     0.6010     1.7816     2.8531     0.5975     1.0378 
   O  14    1.0375     1.7995     2.8991     3.6045     1.0398     0.6010 
   O  15    1.8000     1.0398     1.9960     3.1615     1.0378     1.5865 
   C  16    1.1965     2.1601     3.1214     3.6459     1.5840     1.0363 
   C  17    2.1586     1.5831     2.5914     3.7542     1.1958     1.7958 

              C  13      O  14      O  15      C  16      C  17
              -------------------------------------------------------
   C  13    0.0000 
   O  14    1.5863     0.0000 
   O  15    0.6000     2.0776     0.0000 
   C  16    2.0740     0.5959     2.6109     0.0000 
   C  17    1.0341     2.1595     0.5954     2.7416     0.0000 



ATOMIC CHARGES
   N   1   -0.1951360120
   C   2    0.1834157127
   C   3    0.2196960174
   N   4   -0.1267791670
   N   5   -0.1198471207
   C   6    0.0433269184
   C   7    0.0401955666
   C   8    0.0401955666
   N   9    0.0029857309
   S  10   -0.0078207046
   C  11    0.0737503936
   C  12    0.1418619488
   C  13    0.1418619488
   O  14   -0.4713219476
   O  15   -0.4713219476
   C  16    0.2524685479
   C  17    0.2524685479


BOND ANGLES
   2    1    3  Car  Nar  Car    107.820
   2    1    9  Car  Nar   N3    128.988
   3    1    9  Car  Nar   N3    123.192
   1    2    4  Nar  Car  Nar    108.093
   1    2    6  Nar  Car  Car    125.780
   4    2    6  Nar  Car  Car    126.127
   1    3    5  Nar  Car  Nar    108.161
   1    3   10  Nar  Car   S3    117.002
   5    3   10  Nar  Car   S3    134.838
   2    4    5  Car  Nar  Nar    107.999
   3    5    4  Car  Nar  Nar    107.927
   2    6    7  Car  Car  Car    119.917
   2    6    8  Car  Car  Car    120.140
   7    6    8  Car  Car  Car    119.944
   6    7   12  Car  Car  Car    119.917
   6    8   13  Car  Car  Car    119.944
  12   11   13  Car  Car  Car    120.140
   7   12   11  Car  Car  Car    120.140
  11   12   14  Car  Car   O3    119.944
   7   12   14  Car  Car   O3    119.917
   8   13   15  Car  Car   O3    119.944
   8   13   11  Car  Car  Car    119.917
  11   13   15  Car  Car   O3    120.140
  12   14   16  Car   O3   C3    119.944
  13   15   17  Car   O3   C3    119.790


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