Molecule FYI-1002731

A

Molecule Summary:

ID: FYI-1002731
Names:
InChIKey: MIOSNULGJGXSJA-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c3c(F)c(F)c(S(=O)(=O)CCc1ccccc1)c(NC2CCCCCCCCCCC2)c3F

Received at FYIcenter.com on: 2023-04-19

Molecule ID: FYI-1002731 Edit

Molecule Structure InChIKey: MIOSNULGJGXSJA-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c3c(F)c(F)c(S(=O)(=O)CCc1ccccc1)c(NC2CCCCCCCCCCC2)c3F

Download SDF Download SVG Structure in 2D SDF:

FYI-1002731
FYIcenter.com

 37 39  0  0  0  0  0  0  0  0999 V2000
    8.4825    1.3992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2708    2.0989    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704    3.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5711    0.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2708    4.8974    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    4.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    6.2966    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    4.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538    2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    2.0989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139    4.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7382    2.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0303    1.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149    0.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636    2.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242    0.8678    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    5.0664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709    3.6856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244    4.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    6.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    6.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119   11.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236   10.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 13  1  0  0  0  0
 25 11  2  0  0  0  0
 25  5  1  0  0  0  0
 26 25  1  0  0  0  0
 27 10  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  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 37 32  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002731-3D
FYIcenter.com

 72 74  0     0  0  0  0  0  0999 V2000
    2.0788   -0.6804    1.7597 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2201   -3.7959   -1.6090 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2832   -0.9216   -0.9032 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126   -3.5371    1.0409 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662   -4.8930   -0.4097 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4661    0.4929    2.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528   -1.6605    2.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230   -2.8471   -2.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755   -4.9597   -2.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452    0.4862    0.5573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2802   -4.3226   -0.3771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7568    1.1049    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409    0.3806    1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5944    2.6153    0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9873    0.8494    2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    3.4433   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9319    0.5145    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6907    3.4685   -1.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0845    1.5148    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870    4.5366   -1.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6714    2.9719    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771    4.4746   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7291    3.1430   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550   -0.8619    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -1.5257    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044   -1.5597   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420   -0.0967    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -2.8871    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320   -2.9214   -0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897   -3.5850   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3978    0.6796    1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3703    1.2252    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4658    0.4593   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    2.4957   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3648    0.9640   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0726    3.0005   -1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1683    2.2347   -1.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896    1.0189   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791   -0.7022    1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976    0.5179    2.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744    2.7502    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593    3.0580    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9906    1.9136    2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3737    0.3547    2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    3.0500   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186    4.4727    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902    0.4040   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3670   -0.4759    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354    3.6971   -2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    2.4803   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7251    1.4901    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7040    1.1701   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1673    4.4776   -2.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3238    5.5270   -1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5750    3.5698    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2144    3.3829    1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754    5.2832   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264    4.6890    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094    2.3297   -0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003    3.0731   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399    1.0218    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891    0.5352   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -0.9715    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100    1.5096    1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380    0.0405    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2056   -3.8797   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843   -5.3238   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6282   -0.5328    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227    3.1008   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2175    0.3675   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    3.9896   -1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8680    2.6277   -2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 25  1  0  0  0  0
  1 27  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 61  1  0  0  0  0
 11 66  1  0  0  0  0
 11 67  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 22  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 31  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 68  1  0  0  0  0
 34 36  2  0  0  0  0
 34 69  1  0  0  0  0
 35 37  2  0  0  0  0
 35 70  1  0  0  0  0
 36 37  1  0  0  0  0
 36 71  1  0  0  0  0
 37 72  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 984👍, 0💬