Molecule FYI-1002939

A

Molecule Summary:

ID: FYI-1002939
Names:
InChIKey: CFJWORFMXXPVCM-UHFFFAOYSA-N
SMILES: CS(=O)(=Nc1c(C(F)(F)F)c(=O)ccc1=O)c2cccc(Cl)c2

Received at FYIcenter.com on: 2023-04-29

Molecule ID: FYI-1002939 Edit

Molecule Structure InChIKey: CFJWORFMXXPVCM-UHFFFAOYSA-N

Molecule Structure SMILES String: CS(=O)(=Nc1c(C(F)(F)F)c(=O)ccc1=O)c2cccc(Cl)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002939
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.1837    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    5.2713    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    7.6962    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2837    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    2.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9614    1.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2295    0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6095    0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3413    2.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0173    2.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3973    3.2126    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  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  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 17 18  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002939-3D
FYIcenter.com

 32 33  0  0  0  0  0  0  0  0999 V2000
    1.1190    0.1950    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752   -0.0745    0.0764 S   0  0  3  0  0  0  0  0  0  0  0  0
    3.1932   -1.4066    0.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178    0.4780   -1.3661 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873   -0.3840   -2.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394    0.0139   -3.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541    1.3091   -3.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9005    1.5343   -4.9099 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4034    2.3662   -3.5956 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127    1.4481   -2.7770 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -0.8495   -4.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361   -0.5456   -5.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -2.1661   -4.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -2.5559   -3.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -1.6711   -2.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877   -1.9779   -1.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222    1.0468    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056    2.4012    0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339    3.2451    1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3701    2.7363    2.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616    1.3886    2.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1727    0.7698    4.2444 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4355    0.5355    2.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437   -0.5248    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8067    1.2132    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108    0.0443    1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042   -2.7897   -5.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172   -3.5081   -3.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    2.7998   -0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249    4.2941    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0373    3.3917    3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684   -0.5155    2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 17  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 32  1  0  0  0  0
M  END
$$$$

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2023-05-09, 434👍, 0💬