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Products Information


ID: 1701407950
Supplier:Focus Synthesis LLC.

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SMILES:n1c2c(sc1)cnnc2	
FORMULA: C5H3N3S
MASS: 137.1624
EXACT MASS: 137.0047681
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      S   5      N   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.8258     0.0000 
   C   3    0.8249     1.3315     0.0000 
   C   4    1.3368     0.8245     1.3316     0.0000 
   S   5    1.3328     1.3264     0.8238     0.8165     0.0000 
   N   6    2.2319     1.4327     2.7304     1.6542     2.4584     0.0000 
   N   7    2.4607     1.6468     2.7222     1.4244     2.2155     0.8288 
   C   8    1.5085     0.8250     2.1459     1.4267     2.1056     0.8239 
   C   9    2.1175     1.4270     2.1492     0.8277     1.5060     1.4246 

              N   7      C   8      C   9
              ---------------------------------
   N   7    0.0000 
   C   8    1.4242     0.0000 
   C   9    0.8120     1.6409     0.0000 



ATOMIC CHARGES
   N   1   -0.2345917499
   C   2    0.1103819475
   C   3    0.1345693162
   C   4    0.0710498778
   S   5   -0.0628243735
   N   6   -0.1447281326
   N   7   -0.1457295008
   C   8    0.1417095850
   C   9    0.1301630303


BOND ANGLES
   2    1    3  Car  Nar  Car    107.524
   1    2    4  Nar  Car  Car    108.191
   1    2    8  Nar  Car  Car    132.066
   4    2    8  Car  Car  Car    119.743
   1    3    5  Nar  Car   S2    107.874
   2    4    9  Car  Car  Car    119.461
   2    4    5  Car  Car   S2    107.858
   5    4    9   S2  Car  Car    132.681
   3    5    4  Car   S2  Car    108.552
   7    6    8  Nar  Nar  Car    119.029
   6    7    9  Nar  Nar  Car    120.506
   2    8    6  Car  Car  Nar    120.652
   4    9    7  Car  Car  Nar    120.609


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