Molecule FYI-1002319

A

Molecule Summary:

ID: FYI-1002319
Names:
InChIKey: LKJPYSCBVHEWIU-UHFFFAOYSA-N
SMILES: CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2

Received at FYIcenter.com on: 2023-02-27

Molecule ID: FYI-1002319 Edit

Molecule Structure InChIKey: LKJPYSCBVHEWIU-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002319
FYIcenter.com

 29 30  0  0  0  0  0  0  0  0999 V2000
   13.3369    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    3.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7005    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  3  0  0  0  0
 12 28  2  0  0  0  0
  8 29  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002319-3D
FYIcenter.com

 43 44  0     1  0  0  0  0  0999 V2000
    2.9018    0.9317   -0.6541 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4013   -3.7222    0.1278 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7862   -2.2514    2.0527 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7148   -1.4582    1.4377 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6509   -2.8540    0.1439 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    3.6428    0.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389    2.0193   -1.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    0.5027   -1.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255    3.0255   -0.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862    1.2873    0.6856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6067   -0.8544   -1.8183 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938    2.5236    1.0242 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3391    1.3195    0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476    2.8679    2.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103    2.3173    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545   -0.4682   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244    0.8334    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116   -1.7400   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027   -0.2673   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755   -0.2156    0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423   -2.8451   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1335   -1.3721    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574    1.4483   -0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7951   -0.6627    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033   -2.6610   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458   -0.0543   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771    1.0012   -1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4827   -1.7977    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5947   -0.4963   -1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421    1.5296    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635    0.4193    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405    3.1950    3.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085    2.0229    3.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356    3.7007    2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564    0.7817    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    3.4790   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536   -1.9028   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7328    0.7279   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341   -0.6803    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -3.8487   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1930   -1.2294    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041    2.2678   -1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937    1.4853   -2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  1  0  0  0  0
  6 12  1  0  0  0  0
  6 36  1  0  0  0  0
  9 15  2  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 35  1  0  0  0  0
 11 29  3  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  2  0  0  0  0
 19 38  1  0  0  0  0
 20 24  1  0  0  0  0
 20 39  1  0  0  0  0
 21 25  2  0  0  0  0
 21 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 27  2  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 28  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
$$$$

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2023-03-17, 1688👍, 0💬