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3-Amino-6-ethyl-2-thioxo-2,3-dihydro-1H-pyrimidin-4-one
3-Amino-6-ethyl-2-thioxo-2,3-dihydro-1H-pyrimidin-4-one
ID: BP-12056
Supplier:BroadPharm

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SMILES:n1(c(=S)[nH]c(cc1=O)CC)N	
FORMULA: C6H9N3OS
MASS: 171.2202
EXACT MASS: 171.0466329
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.8375     0.0000 
   C   3    0.8326     1.4466     0.0000 
   C   4    1.4416     1.6672     0.8326     0.0000 
   N   5    1.4465     0.8325     1.6708     1.4465     0.0000 
   C   6    1.6672     1.4416     1.4466     0.8375     0.8325     0.0000 
   S   7    1.4486     0.8362     2.2095     2.5034     1.4458     2.2063 
   O   8    1.4394     2.2046     0.8292     1.4394     2.5000     2.2046 
   N   9    0.8362     1.4487     1.4458     2.2063     2.2095     2.5034 
   C  10    2.5034     2.2063     2.2095     1.4486     1.4458     0.8362 
   C  11    2.9996     2.8791     2.4983     1.6657     2.1974     1.4375 

              S   7      O   8      N   9      C  10      C  11
              -------------------------------------------------------
   S   7    0.0000 
   O   8    2.8880     0.0000 
   N   9    1.6708     1.6667     0.0000 
   C  10    2.8916     2.8880     3.3396     0.0000 
   C  11    3.6276     3.0027     3.8174     0.8233     0.0000 



ATOMIC CHARGES
   N   1   -0.1800248776
   C   2    0.2002670002
   C   3    0.2798212562
   C   4    0.0769597475
   N   5   -0.2249826476
   C   6    0.0659176178
   S   7   -0.0094830451
   O   8   -0.2654239898
   N   9    0.0042059145
   C  10    0.0460491560
   C  11    0.0066938678


BOND ANGLES
   2    1    3  Car  Nar  Car    120.033
   2    1    9  Car  Nar   N3    119.889
   3    1    9  Car  Nar   N3    120.079
   1    2    5  Nar  Car  Nar    120.027
   1    2    7  Nar  Car   S2    119.883
   5    2    7  Nar  Car   S2    120.091
   1    3    4  Nar  Car  Car    119.935
   1    3    8  Nar  Car   O2    120.033
   4    3    8  Car  Car   O2    120.033
   3    4    6  Car  Car  Car    120.033
   2    5    6  Car  Nar  Car    119.947
   4    6   10  Car  Car   C3    119.883
   4    6    5  Car  Car  Nar    120.027
   5    6   10  Nar  Car   C3    120.091
   6   10   11  Car   C3   C3    120.049


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