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8-methoxy-5H-chromeno[4,3-d]pyrimidine-2-thiol
8-methoxy-5H-chromeno[4,3-d]pyrimidine-2-thiol
ID: BP-11866
Supplier:BroadPharm

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SMILES:c12c3c(OCc2cnc(n1)S)cc(cc3)OC	
FORMULA: C12H10N2O2S
MASS: 246.2850
EXACT MASS: 246.0462986
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6011     0.0000 
   N   3    0.6000     1.0399     0.0000 
   C   4    1.0399     0.6000     1.5879     0.0000 
   C   5    0.5974     1.0375     1.0377     1.1985     0.0000 
   C   6    1.0377     1.5863     0.5974     2.0776     1.2000     0.0000 
   O   7    1.2000     1.0399     1.8000     0.6011     1.0377     2.1626 
   N   8    1.1985     1.7996     1.0375     2.1630     1.0399     0.6011 
   C   9    1.0417     0.6010     1.2021     1.0398     1.5869     1.7995 
   C  10    1.5891     1.0398     2.0797     0.6010     1.7995     2.6150 
   C  11    1.0377     1.1985     1.5865     1.0375     0.6000     1.8000 
   C  12    1.0375     1.5870     1.1985     1.7996     0.6011     1.0399 
   S  13    1.5865     2.0776     1.0377     2.6147     1.8000     0.6000 
   C  14    1.7996     1.1985     2.1630     1.0375     2.1600     2.7469 
   C  15    1.5870     1.0375     1.7996     1.1985     2.0750     2.3970 
   O  16    2.4006     1.7995     2.7501     1.5869     2.7474     3.3389 
   C  17    2.7501     2.1629     3.1754     1.7995     2.9980     3.7454 

              O   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   N   8    2.0776     0.0000 
   C   9    1.5891     2.1640     0.0000 
   C  10    1.0417     2.7501     1.2000     0.0000 
   C  11    0.5974     1.5879     1.7995     1.5869     0.0000 
   C  12    1.5863     0.6000     2.0792     2.4006     1.0399     0.0000 
   S  13    2.7490     1.0399     2.1629     3.1174     2.4000     1.5879 
   C  14    1.5870     2.9981     1.0378     0.5975     2.0750     2.7475 
   C  15    1.7996     2.7475     0.5975     1.0378     2.1600     2.6132 
   O  16    2.0792     3.5991     1.5863     1.0375     2.6131     3.3397 
   C  17    2.1640     3.9337     2.0776     1.1985     2.7474     3.5991 

              S  13      C  14      C  15      O  16      C  17
              -------------------------------------------------------
   S  13    0.0000 
   C  14    3.1726     0.0000 
   C  15    2.7469     0.6000     0.0000 
   O  16    3.7454     0.6010     1.0398     0.0000 
   C  17    4.1986     1.0398     1.5878     0.6000     0.0000 



ATOMIC CHARGES
   C   1    0.0873502137
   C   2    0.0517445873
   N   3   -0.2206219871
   C   4    0.1434327211
   C   5    0.0581387054
   C   6    0.2003622858
   O   7   -0.4703813880
   N   8   -0.2192006152
   C   9    0.0076269766
   C  10    0.0738111149
   C  11    0.2350321484
   C  12    0.1018832237
   S  13   -0.0092409825
   C  14    0.1417641387
   C  15    0.0371535714
   O  16   -0.4713232543
   C  17    0.2524685401


BOND ANGLES
   2    1    3  Car  Car  Nar    119.939
   2    1    5  Car  Car  Car    119.917
   3    1    5  Nar  Car  Car    120.145
   1    2    4  Car  Car  Car    119.939
   1    2    9  Car  Car  Car    120.118
   4    2    9  Car  Car  Car    119.944
   1    3    6  Car  Nar  Car    120.145
   2    4    7  Car  Car   O3    119.939
   2    4   10  Car  Car  Car    119.944
   7    4   10   O3  Car  Car    120.118
   1    5   11  Car  Car   C3    120.145
   1    5   12  Car  Car  Car    119.917
  11    5   12   C3  Car  Car    119.939
   3    6    8  Nar  Car  Nar    119.917
   3    6   13  Nar  Car   S3    120.145
   8    6   13  Nar  Car   S3    119.939
   4    7   11  Car   O3   C3    119.917
   6    8   12  Car  Nar  Car    119.939
   2    9   15  Car  Car  Car    119.917
   4   10   14  Car  Car  Car    119.917
   5   11    7  Car   C3   O3    120.145
   5   12    8  Car  Car  Nar    119.939
  15   14   16  Car  Car   O3    119.944
  10   14   15  Car  Car  Car    120.140
  10   14   16  Car  Car   O3    119.917
   9   15   14  Car  Car  Car    120.140
  14   16   17  Car   O3   C3    119.944


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