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4-methoxy-7H-pyrimido[4,5-b][1,4]thiazin-6-amine

4-methoxy-7H-pyrimido[4,5-b][1,4]thiazin-6-amine ID: BBC/339
CAS:37497-00-0
Supplier:Aronis

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SMILES:c12N=C(CSc1ncnc2OC)N	
FORMULA: C7H8N4OS
MASS: 196.2296
EXACT MASS: 196.0418819
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      S   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.3164     0.0000 
   C   3    1.3042     2.2720     0.0000 
   C   4    1.3684     2.3088     2.3283     0.0000 
   S   5    2.2612     2.6167     1.3101     3.5238     0.0000 
   N   6    2.3211     3.5270     1.3641     2.7125     2.3088     0.0000 
   C   7    2.2750     1.3164     2.6223     3.5178     2.2612     3.9863 
   N   8    2.3585     3.5520     2.7112     1.3659     4.0213     2.3583 
   C   9    2.7112     4.0275     2.3585     2.3655     3.5498     1.3619 
   C  10    2.6223     2.2720     2.2750     3.9905     1.3101     3.5162 
   N  11    3.4681     2.2667     3.9315     4.5752     3.4619     5.2955 
   O  12    2.3179     2.6562     3.5104     1.3044     4.5790     4.0168 
   C  13    3.5265     3.9752     4.5986     2.2704     5.7660     4.8218 

              C   7      N   8      C   9      C  10      N  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    4.6334     0.0000 
   C   9    4.8225     1.3708     0.0000 
   C  10    1.3042     4.8225     4.6334     0.0000 
   N  11    1.3092     5.7967     6.0997     2.2678     0.0000 
   O  12    3.9725     2.3189     3.5612     4.7677     4.7501     0.0000 
   C  13    5.2916     2.6553     4.0257     6.0590     6.0372     1.3191 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   C   1    0.2689858942
   N   2   -0.0287560113
   C   3    0.1566172937
   C   4    0.2729940325
   S   5   -0.0778991960
   N   6   -0.2136240861
   C   7    0.4032590626
   N   8   -0.1861041479
   C   9    0.2022063293
   C  10    0.1895098727
   N  11    0.2120022255
   O  12   -0.4535466880
   C  13    0.2543554189


BOND ANGLES
   2    1    3   N2  Car  Car    120.217
   2    1    4   N2  Car  Car    118.610
   3    1    4  Car  Car  Car    121.173
   1    2    7  Car   N2   C2    119.565
   1    3    5  Car  Car   S3    119.745
   1    3    6  Car  Car  Nar    120.874
   5    3    6   S3  Car  Nar    119.381
   1    4    8  Car  Car  Nar    119.212
   1    4   12  Car  Car   O3    120.259
   8    4   12  Nar  Car   O3    120.529
   3    5   10  Car   S3   C3    120.510
   3    6    9  Car  Nar  Car    119.814
   2    7   11   N2   C2  Npl    119.383
   2    7   10   N2   C2   C3    120.217
  10    7   11   C3   C2  Npl    120.400
   4    8    9  Car  Nar  Car    119.615
   6    9    8  Nar  Car  Nar    119.311
   5   10    7   S3   C3   C2    119.745
   4   12   13  Car   O3   C3    119.865


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