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3,5-dimethyl-4-((pyrrolidin-3-ylsulfonyl)methyl)isoxazole
3,5-dimethyl-4-((pyrrolidin-3-ylsulfonyl)methyl)isoxazole
ID: BP-11648
Supplier:BroadPharm

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SMILES:S(=O)(=O)(Cc1c(onc1C)C)C1CCNC1	
FORMULA: C10H16N2O3S
MASS: 244.3106
EXACT MASS: 244.0881634
INTERATOMIC DISTANCES

              S   1      C   2      C   3      N   4      C   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    1.1096     0.0000 
   C   3    0.6000     0.6010     0.0000 
   N   4    2.0179     0.9716     1.5706     0.0000 
   C   5    1.5975     0.5974     1.0060     0.9682     0.0000 
   O   6    2.0753     0.9703     1.5205     0.5999     0.5981     0.0000 
   C   7    1.4704     0.6007     1.1211     0.6033     0.9696     0.9734 
   C   8    0.6010     1.4500     1.1096     2.1961     2.0195     2.4006 
   O   9    0.6010     1.7074     1.1603     2.6165     2.1656     2.6678 
   O  10    0.6011     0.7313     0.6011     1.4907     1.3198     1.6696 
   N  11    1.5555     2.0808     1.9544     2.5067     2.6772     2.8956 
   C  12    1.0700     2.0438     1.6507     2.7857     2.6028     2.9987 
   C  13    1.0687     1.4778     1.3773     1.9734     2.0747     2.3170 
   C  14    1.5520     2.3543     2.0770     2.9416     2.9444     3.2556 
   C  15    1.7807     1.0710     1.2004     1.5535     0.6044     1.0689 
   C  16    1.7201     1.1531     1.5536     0.9564     1.5701     1.4894 

              C   7      C   8      O   9      O  10      N  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.5963     0.0000 
   O   9    2.0582     0.7313     0.0000 
   O  10    0.9072     0.7313     1.1609     0.0000 
   N  11    1.9393     0.9728     1.6289     1.3983     0.0000 
   C  12    2.1833     0.5987     0.8044     1.3300     0.9700     0.0000 
   C  13    1.3834     0.5994     1.3306     0.8011     0.6038     0.9693 
   C  14    2.3470     0.9690     1.3961     1.6247     0.5981     0.5981 
   C  15    1.5559     2.3082     2.2636     1.6952     3.0932     2.8469 
   C  16    0.6011     1.6269     2.2434     1.1211     1.6407     2.1462 

              C  13      C  14      C  15      C  16
              --------------------------------------------
   C  13    0.0000 
   C  14    0.9700     0.0000 
   C  15    2.4927     3.2722     0.0000 
   C  16    1.2057     2.1517     2.1561     0.0000 



ATOMIC CHARGES
   S   1   -0.0058946044
   C   2    0.0509643101
   C   3    0.1811822685
   N   4   -0.0820254480
   C   5    0.1520950504
   O   6   -0.3583524355
   C   7    0.0982899356
   C   8    0.1482258925
   O   9   -0.1726611880
   O  10   -0.1726611880
   N  11   -0.2162007802
   C  12    0.0438421130
   C  13    0.1122027739
   C  14    0.0905568773
   C  15    0.0750735531
   C  16    0.0553628699


BOND ANGLES
   3    1    8   C3  So2   C3    135.000
   3    1    9   C3  So2   O2    150.056
   3    1   10   C3  So2   O2     60.061
   8    1    9   C3  So2   O2     74.944
   8    1   10   C3  So2   O2     74.939
   9    1   10   O2  So2   O2    149.882
   3    2    5   C3  Car  Car    114.162
   3    2    7   C3  Car  Car    137.786
   5    2    7  Car  Car  Car    108.052
   1    3    2  So2   C3  Car    135.000
   6    4    7   O2  Nar  Car    107.997
   2    5    6  Car  Car   O2    108.510
   2    5   15  Car  Car   C3    126.031
   6    5   15   O2  Car   C3    125.459
   4    6    5  Nar   O2  Car    107.847
   2    7    4  Car  Car  Nar    107.594
   4    7   16  Nar  Car   C3    105.131
   2    7   16  Car  Car   C3    147.275
   1    8   12  So2   C3   C3    126.200
   1    8   13  So2   C3   C3    125.803
  12    8   13   C3   C3   C3    107.997
  13   11   14   C3   N3   C3    107.620
   8   12   14   C3   C3   C3    108.121
   8   13   11   C3   C3   N3    107.899
  11   14   12   N3   C3   C3    108.364


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


CHIRAL ATOMS
   7    4    6    5      0.026