SMILES:n1c(sc2c1CCC(C2)NC(=O)C)N	ChemMol.com

FORMULA: C9H13N3OS
MASS: 211.2840
EXACT MASS: 211.0779331
INTERATOMIC DISTANCES

              N   1      C   2      C   3      S   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.3301     0.0000 
   C   3    0.8201     1.3321     0.0000 
   S   4    1.3292     0.8235     0.8234     0.0000 
   C   5    0.8235     0.8208     1.3308     1.3301     0.0000 
   C   6    2.1066     0.8212     2.1426     1.5037     1.4208     0.0000 
   C   7    3.7902     2.8500     4.1376     3.6419     2.9670     2.1754 
   N   8    3.2797     2.1777     3.5036     2.9253     2.4699     1.4250 
   C   9    2.4579     1.4250     2.7237     2.2224     1.6466     0.8192 
   C  10    1.5050     1.4315     2.1458     2.1154     0.8275     1.6500 
   N  11    1.4610     2.1287     0.8209     1.4666     2.1263     2.9190 
   O  12    3.6464     2.9699     4.1410     3.7930     2.8542     2.4694 
   C  13    2.2229     1.6445     2.7224     2.4561     1.4250     1.4208 
   C  14    4.5987     3.5910     4.9039     4.3530     3.7753     2.8542 

              C   7      N   8      C   9      C  10      N  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    0.8233     0.0000 
   C   9    1.4250     0.8233     0.0000 
   C  10    2.4741     2.1865     1.4352     0.0000 
   N  11    4.9554     4.3064     3.5376     2.9190     0.0000 
   O  12    0.8250     1.4301     1.6502     2.1826     4.9582     0.0000 
   C  13    1.6466     1.4280     0.8250     0.8275     3.5357     1.4292 
   C  14    0.8269     1.4292     2.1811     3.3010     5.7153     1.4280 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    2.4735     0.0000 



ATOMIC CHARGES
   N   1   -0.2261745524
   C   2    0.0252278914
   C   3    0.1999546514
   S   4   -0.0530754418
   C   5    0.0631079998
   C   6    0.0558797267
   C   7    0.2418297552
   N   8   -0.2068043663
   C   9    0.1005892876
   C  10    0.0478323032
   N  11   -0.0997842248
   O  12   -0.2733299291
   C  13    0.0283235368
   C  14    0.0964233624


BOND ANGLES
   3    4    2  Car   S2  Car    107.959
   4    2    5   S2  Car  Car    107.980
   2    4    3  Car   S2  Car    107.959
   4    3    1   S2  Car  Nar    107.950
  13    9    6   C3   C3   C3    119.566
   9    6    2   C3   C3  Car    120.613
   6    9   13   C3   C3   C3    119.566
   9   13   10   C3   C3   C3    120.566


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


CHIRAL ATOMS
   C     9 is chiral: counterclockwise