Molecule FYI-1002336

A

Molecule Summary:

ID: FYI-1002336
Names:
InChIKey: XNUBLNYEKHGJNM-UHFFFAOYSA-N
SMILES: CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)N(c2ccc(C#N)c(CF)c2)C(F)F

Received at FYIcenter.com on: 2023-02-28

Molecule ID: FYI-1002336 Edit

Molecule Structure InChIKey: XNUBLNYEKHGJNM-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)N(c2ccc(C#N)c(CF)c2)C(F)F

Download SDF Download SVG Structure in 2D SDF:

FYI-1002336
FYIcenter.com

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3120    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6120    2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.3001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.2999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  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
 13  7  1  0  0  0  0
 14  1  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  3  0  0  0  0
 23 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  2  0  0  0  0
 26 17  1  0  0  0  0
  1 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002336-3D
FYIcenter.com

 46 47  0  0  1  0  0  0  0  0999 V2000
    0.9728    0.2948    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773   -0.0277   -0.0292 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0349    0.2118    1.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168   -1.4654   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095   -2.7215    0.5158 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705   -2.5690    1.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771   -2.7316    0.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6436   -4.2164   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324   -4.7712    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349   -5.9241   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420   -6.5036   -1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1328   -7.6020   -1.9773 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444   -5.9646   -1.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363   -4.8101   -1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420    0.9647   -1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815    1.5464   -1.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    1.0981   -1.1412 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1837    1.9849   -2.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269    3.0994   -2.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1504    3.9459   -3.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    3.7375   -3.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0834    4.6157   -4.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5996    5.3056   -5.7095 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1891    2.6748   -3.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6620    2.4772   -3.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1998    1.4214   -2.9912 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5199    1.7973   -2.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4192    0.2201   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200   -0.8632   -1.1471 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976    0.8070   -0.0470 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790   -0.2465    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575    0.0611   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108    1.3575    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692   -0.3408    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3753   -4.3263    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2633   -6.3769    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201   -6.4371   -2.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970   -4.3921   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138    3.3674   -2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    4.7805   -3.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2156    3.3682   -3.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8394    2.3026   -4.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0972    0.9442   -2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041   -0.1510    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
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 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  2  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  3  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
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 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-04, 1079👍, 0💬