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6-methyl-4a,7a-dihydrothieno[2,3-d]pyrimidin-4(3H)-one

6-methyl-4a,7a-dihydrothieno[2,3-d]pyrimidin-4(3H)-one ID: BBC/434
Supplier:Aronis

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SMILES:C12C(N=CNC1=O)SC(=C2)C	
FORMULA: C7H8N2OS
MASS: 168.2162
EXACT MASS: 168.0357339
INTERATOMIC DISTANCES

              C   1      C   2      N   3      S   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.3291     0.0000 
   N   3    2.2977     1.3235     0.0000 
   S   4    2.1502     1.3309     2.4258     0.0000 
   C   5    1.3278     2.3050     2.6625     3.4089     0.0000 
   C   6    1.3322     2.1535     3.4059     2.1500     2.4263     0.0000 
   N   7    2.2958     2.6528     2.2998     3.9636     1.3314     3.5863 
   C   8    2.1492     2.1531     3.4590     1.3311     3.4574     1.3243 
   C   9    2.6549     2.2958     1.3251     3.5854     2.3107     3.9673 
   O  10    2.3086     3.5247     3.9958     4.4520     1.3333     2.8903 
   C  11    3.4427     3.4451     4.7173     2.3722     4.7162     2.3684 

              N   7      C   8      C   9      O  10      C  11
              -------------------------------------------------------
   N   7    0.0000 
   C   8    4.3913     0.0000 
   C   9    1.3333     4.3939     0.0000 
   O  10    2.3107     4.1564     3.5301     0.0000 
   C  11    5.7131     1.3333     5.7150     5.2502     0.0000 



ATOMIC CHARGES
   C   1    0.1336513658
   C   2    0.1683011069
   N   3   -0.2419982485
   S   4   -0.0939099559
   C   5    0.2533990293
   C   6   -0.0125598447
   N   7   -0.1574957038
   C   8    0.0014460756
   C   9    0.1841145922
   O  10   -0.2724941983
   C  11    0.0375457815


BOND ANGLES
   2    1    5   C3   C3   C2    120.350
   2    1    6   C3   C3   C2    108.038
   5    1    6   C2   C3   C2    131.612
   1    2    3   C3   C3   N2    120.036
   1    2    4   C3   C3   S3    107.870
   3    2    4   N2   C3   S3    132.094
   2    3    9   C3   N2   C2    120.175
   2    4    8   C3   S3   C2    107.960
   1    5    7   C3   C2  Nam    119.391
   1    5   10   C3   C2   O2    120.350
   7    5   10  Nam   C2   O2    120.259
   1    6    8   C3   C2   C2    108.005
   5    7    9   C2  Nam   C2    120.259
   6    8   11   C2   C2   C3    126.043
   4    8    6   S3   C2   C2    108.127
   4    8   11   S3   C2   C3    125.830
   3    9    7   N2   C2  Nam    119.788


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


CHIRAL ATOMS
   7    9    3    2      0.026
   7    9    3    2      0.026