Molecule Editor

Molecule ID: FYI-1002729 Edit

Molecule Structure InChIKey: OVUWVCDGVLOAQN-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2ccc(CNc1c(F)cc(F)c(F)c1S(N)(=O)=O)cc2OCNS(=O)(=O)c3c(F)c(F)cc(F)c3NC4CCCCCCC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002729
FYIcenter.com

 47 50  0  0  0  0  0  0  0  0999 V2000
    9.6995    5.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    7.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    9.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   12.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   13.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   14.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.4584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   15.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   16.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   17.6584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367   15.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   16.2584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367   14.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   13.4584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616   12.7584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492   12.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492   14.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    9.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    9.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    3.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6789    1.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563    0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205    1.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563    3.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 17  9  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 18  2  0  0  0  0
 22  6  1  0  0  0  0
 23 22  2  0  0  0  0
 23  3  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 27  2  0  0  0  0
 30 27  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 33 31  1  0  0  0  0
 34 33  1  0  0  0  0
 35 33  2  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 36  2  0  0  0  0
 38 30  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 47 40  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002729-3D
FYIcenter.com

 79 82  0  0  0  0  0  0  0  0999 V2000
    5.5778    1.0329   -2.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6289    1.1921   -1.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3424    0.2327   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1794   -0.6864   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9319   -1.6483   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9001   -1.6930    0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8278   -2.7121    1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2333   -4.0477    1.7038 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8674   -5.1482    2.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7912   -5.0011    3.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2626   -3.7932    3.7212 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2841   -6.0781    4.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8364   -7.3541    3.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2820   -8.3865    4.5736 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9454   -7.5626    2.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5405   -8.8165    2.5556 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4881   -6.4831    2.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5069   -6.9190    0.6519 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4802   -8.0426   -0.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3287   -7.6255    1.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4385   -5.7976   -0.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0697   -0.7618    1.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2707    0.2103    1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374    1.2788    1.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872    1.3907    2.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894    2.6437    2.7801 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    3.6568    2.6717 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404    4.7873    3.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    3.8870    1.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622    2.9014    3.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    1.7760    2.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    1.4585    1.5072 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373    0.9888    3.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949   -0.0551    2.4825 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029    1.2692    4.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243    2.4291    5.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013    2.5991    6.2889 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    3.3682    4.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195    4.6922    5.0777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335    5.3113    5.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365    6.3391    5.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9915    7.6569    4.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296    8.9158    5.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162    9.0773    6.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072    8.2269    8.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951    6.7060    8.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    5.6468    7.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    1.7595   -2.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2204    0.0330   -2.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5548    1.2328   -2.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3178   -0.6705   -2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5958   -2.3010   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0580   -2.3370    2.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7806   -2.7584    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8324   -4.2788    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977   -5.9124    4.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0403   -8.9706   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7132   -7.7210   -1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0939   -0.7737    2.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242    0.5738    2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274    1.3124    1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8216    3.2025    2.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    0.6184    4.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    5.2331    4.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919    4.5551    6.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4362    6.5282    5.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    5.8150    4.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739    7.9190    3.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    7.5232    4.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642    9.2702    5.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562    9.6808    4.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6487   10.0795    7.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    9.2224    6.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811    8.6250    8.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    8.5357    8.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188    6.4436    8.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234    6.5130    9.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141    4.7142    7.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501    5.7134    7.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  2  0  0  0  0
  4 51  1  0  0  0  0
  5  6  1  0  0  0  0
  5 52  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  8  9  1  0  0  0  0
  8 55  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 56  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 22 23  1  0  0  0  0
 22 59  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 27  1  0  0  0  0
 26 62  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 38  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 63  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 64  1  0  0  0  0
 40 41  1  0  0  0  0
 40 47  1  0  0  0  0
 40 65  1  0  0  0  0
 41 42  1  0  0  0  0
 41 66  1  0  0  0  0
 41 67  1  0  0  0  0
 42 43  1  0  0  0  0
 42 68  1  0  0  0  0
 42 69  1  0  0  0  0
 43 44  1  0  0  0  0
 43 70  1  0  0  0  0
 43 71  1  0  0  0  0
 44 45  1  0  0  0  0
 44 72  1  0  0  0  0
 44 73  1  0  0  0  0
 45 46  1  0  0  0  0
 45 74  1  0  0  0  0
 45 75  1  0  0  0  0
 46 47  1  0  0  0  0
 46 76  1  0  0  0  0
 46 77  1  0  0  0  0
 47 78  1  0  0  0  0
 47 79  1  0  0  0  0
M  END
$$$$