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Zaltoprofen
Zaltoprofen ID: B184436
CAS:89482-00-8
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:S1c2c(C(=O)Cc3c1ccc(c3)C(C(=O)O)C)cccc2	
FORMULA: C17H14O3S
MASS: 298.3563
EXACT MASS: 298.0663653
INTERATOMIC DISTANCES

              S   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    1.6792     0.0000 
   C   3    1.3493     0.7542     0.0000 
   C   4    0.7522     1.3435     0.7417     0.0000 
   C   5    1.3412     1.3445     1.6827     1.6754     0.0000 
   C   6    0.7453     1.6850     1.6887     1.3511     0.7492     0.0000 
   C   7    2.2395     2.6317     2.9687     2.8170     1.3044     1.4991 
   C   8    1.6846     0.7480     1.3576     1.6829     0.7514     1.3584 
   C   9    3.3902     3.9123     4.2464     4.0375     2.5901     2.6881 
   C  10    2.0070     1.9622     2.4112     2.4215     0.7517     1.2966 
   C  11    2.9777     3.2565     3.6624     3.5501     1.9803     2.2381 
   O  12    2.4086     0.7421     1.2655     1.9782     1.9801     2.4142 
   C  13    1.9338     2.8152     2.9642     2.6282     1.5023     1.2932 
   O  14    3.1967     4.0330     4.2404     3.9073     2.6899     2.5771 
   C  15    1.2350     2.4285     2.4131     1.9673     1.3029     0.7489 
   O  16    4.1217     4.5419     4.9270     4.7553     3.2515     3.4104 
   C  17    2.0085     1.2406     0.7432     1.2879     2.4034     2.4260 
   C  18    1.2294     2.0030     1.2843     0.7411     2.3917     1.9548 
   C  19    3.4295     3.3566     3.8833     3.9055     2.2415     2.6870 
   C  20    2.2316     1.9393     1.2875     1.4859     2.9506     2.8087 
   C  21    1.9302     2.2354     1.4859     1.2875     2.9464     2.6197 

              C   7      C   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.9451     0.0000 
   C   9    1.2857     3.2086     0.0000 
   C  10    0.7535     1.2369     1.9767     0.0000 
   C  11    0.7389     2.5302     0.7454     1.2950     0.0000 
   O  12    3.2005     1.2581     4.4522     2.4755     3.7536     0.0000 
   C  13    0.7547     2.2473     1.4909     1.3027     1.2943     3.4807 
   O  14    1.4827     3.3940     0.7416     2.2361     1.2857     4.6514 
   C  15    1.3035     2.0232     2.2383     1.5038     1.9772     3.1501 
   O  16    1.9603     3.8154     0.7389     2.5808     1.2857     5.0310 
   C  17    3.7002     1.9683     4.9817     3.1119     4.3822     1.3509 
   C  18    3.4533     2.4189     4.6196     3.1268     4.1921     2.5406 
   C  19    1.2804     2.6086     1.2860     1.4898     0.7398     3.7276 
   C  20    4.2074     2.6292     5.4665     3.6905     4.9195     2.0942 
   C  21    4.1017     2.8110     5.3058     3.6972     4.8365     2.5879 

              C  13      O  14      C  15      O  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    1.2840     0.0000 
   C  15    0.7475     1.9679     0.0000 
   O  16    2.2298     1.2839     2.9772     0.0000 
   C  17    3.7065     4.9835     3.1393     5.6545     0.0000 
   C  18    3.1565     4.4031     2.4355     5.3510     1.4875     0.0000 
   C  19    1.9711     1.9618     2.5840     1.4850     4.5603     4.5975 
   C  20    4.0995     5.3826     3.4529     6.1664     0.7468     1.2864 
   C  21    3.8636     5.1244     3.1575     6.0301     1.2900     0.7447 

              C  19      C  20      C  21
              ---------------------------------
   C  19    0.0000 
   C  20    5.1688     0.0000 
   C  21    5.1855     0.7417     0.0000 



ATOMIC CHARGES
   S   1   -0.0871488648
   C   2    0.1779107808
   C   3    0.0410230868
   C   4    0.0321988583
   C   5   -0.0087486321
   C   6    0.0258936727
   C   7   -0.0120814753
   C   8    0.0959024141
   C   9    0.3683381010
   C  10   -0.0070779293
   C  11    0.1256198495
   O  12   -0.2909649405
   C  13   -0.0032489667
   O  14   -0.2453037867
   C  15    0.0058615688
   O  16   -0.2453037867
   C  17    0.0033518816
   C  18    0.0065662461
   C  19    0.0165742654
   C  20    0.0001233843
   C  21    0.0005142726


BOND ANGLES
   4    1    6  Car   S3  Car    128.903
   3    2   12  Car   C2   O2    115.504
   3    2    8  Car   C2   C3    129.302
   8    2   12   C3   C2   O2    115.194
   2    3    4   C2  Car  Car    127.821
   2    3   17   C2  Car  Car    111.878
   4    3   17  Car  Car  Car    120.301
   1    4    3   S3  Car  Car    129.157
   3    4   18  Car  Car  Car    120.021
   1    4   18   S3  Car  Car    110.822
   6    5    8  Car  Car   C3    129.714
   6    5   10  Car  Car  Car    119.524
   8    5   10   C3  Car  Car    110.762
   1    6    5   S3  Car  Car    127.650
   5    6   15  Car  Car  Car    120.865
   1    6   15   S3  Car  Car    111.485
  11    7   13   C3  Car  Car    120.119
  10    7   13  Car  Car  Car    119.483
  10    7   11  Car  Car   C3    120.398
   2    8    5   C2   C3  Car    127.453
  11    9   14   C3  Cac O.co2    119.691
  11    9   16   C3  Cac O.co2    120.049
  14    9   16 O.co2  Cac O.co2    120.260
   5   10    7  Car  Car  Car    120.138
   7   11    9  Car   C3  Cac    120.049
   9   11   19  Cac   C3   C3    119.974
   7   11   19  Car   C3   C3    119.977
   7   13   15  Car  Car  Car    120.401
   6   15   13  Car  Car  Car    119.589
   3   17   20  Car  Car  Car    119.556
   4   18   21  Car  Car  Car    120.116
  17   20   21  Car  Car  Car    120.143
  18   21   20  Car  Car  Car    119.863


TORSION ANGLES
  12    2    3    4    179.974
  12    2    3   17      0.026
   8    2    3    4      0.026
   8    2    3   17    179.974
   2    3    4    1      0.026
   2    3    4   18    179.974
  17    3    4    1    179.974
  17    3    4   18      0.026
   3    4    1    6      0.026
  18    4    1    6    179.974
   8    5    6    1      0.026
   8    5    6   15    179.974
  10    5    6    1    179.974
  10    5    6   15      0.026
   5    6    1    4      0.026
  15    6    1    4    179.974
  11    7   13   15    179.974
  10    7   13   15      0.026
   2    8    5    6      0.026
   2    8    5   10    179.974
  14    9   11    7      0.026
  14    9   11   19    179.974
  16    9   11    7    179.974
  16    9   11   19      0.026
   7   10    5    6      0.026
   7   10    5    8    179.974
   9   11    7   13      0.026
   9   11    7   10    179.974
  19   11    7   13    179.974
  19   11    7   10      0.026
   7   13   15    6      0.026
  13   15    6    5      0.026
  13   15    6    1    179.974
  20   17    3    2    179.974
  20   17    3    4      0.026
  21   18    4    3      0.026
  21   18    4    1    179.974
  17   20   21   18      0.026
  20   21   18    4      0.026
   5   10    7   13      0.026
   5   10    7   11    179.974
   3    2    8    5      0.026
  12    2    8    5    179.974
  21   20   17    3      0.026


CHIRAL ATOMS
  21   20   17    3      0.026