Molecule Editor

Molecule ID: FYI-1016613 Edit

Molecule Structure InChIKey: WHOIPJVTLSHOBY-UHFFFAOYSA-N

Molecule Structure SMILES String: COc4ccc(CC1CS(=O)(=O)CC1NCCc2c[nH]c3ccccc23)cc4.O=S=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1016613
FYIcenter.com

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    3.4893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    3.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    4.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347    4.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    3.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1409    4.1636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0777    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7866    1.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9990    1.0538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0394    1.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4700    3.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0774    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1950    0.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4665    4.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4550    5.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8078    4.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963    5.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4318    7.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0790    7.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0906    6.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5380    8.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8592    7.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4665    4.2529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7621    3.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3010    5.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  9  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 13 14  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016613-3D
FYIcenter.com

 57 59  0  0  1  0  0  0  0  0999 V2000
   11.8930   -4.0981    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9557   -3.8963   -0.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6462   -4.1799   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6977   -3.4040   -1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3263   -3.6088   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729   -4.6127   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3950   -4.7410    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6939   -6.0357   -0.1491 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6497   -6.1582   -1.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639   -6.8387   -2.1206 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322   -5.7666   -2.5712 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2433   -8.0395   -2.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533   -7.2614   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -6.2522    0.4576 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4624   -5.0277    0.7233 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917   -5.2327    1.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410   -5.7000    2.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901   -6.2468    3.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -7.5829    3.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196   -7.7928    4.4379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -6.6374    4.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3515   -6.4635    4.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839   -5.1432    4.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627   -4.1040    4.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713   -4.3186    4.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420   -5.6141    4.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8325   -5.4261    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2066   -5.2077    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0509    1.6955    0.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3466    2.2285   -0.1095 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134    3.5739   -0.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8962   -3.9659   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8586   -5.1050    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7555   -3.3441    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0309   -2.6129   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199   -2.9546   -1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633   -3.8773   -0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3105   -4.6384    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2911   -6.8847    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4161   -6.8684   -2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731   -5.2169   -2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9118   -8.2714   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -7.2596   -0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108   -6.7385    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168   -4.5652   -0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232   -5.9030    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684   -4.2654    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -4.9072    3.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573   -6.5345    2.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073   -8.4072    2.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9153   -8.1244    5.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383   -7.2928    4.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8482   -4.9299    4.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374   -3.1031    4.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898   -3.4778    4.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5267   -6.2240    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9061   -5.8649    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  2  0  0  0  0
  4  5  2  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  2  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  2  0  0  0  0
M  END
$$$$