Molecule FYI-1013952

A

Molecule Summary:

ID: FYI-1013952
Names:
InChIKey: FVNHRFUROVHIOA-DUXPYHPUSA-N
SMILES: CS(=O)(=O)/C=C/CNC(=O)c1cc(C(F)(F)F)n[nH]1

Received at FYIcenter.com on: 2025-02-13

Molecule ID: FYI-1013952 Edit

Molecule Structure InChIKey: FVNHRFUROVHIOA-DUXPYHPUSA-N

Molecule Structure SMILES String: CS(=O)(=O)/C=C/CNC(=O)c1cc(C(F)(F)F)n[nH]1

Download SDF Download SVG Structure in 2D SDF:

FYI-1013952
FYIcenter.com

 19 19  0  0  0  0  0  0  0  0999 V2000
   13.4876    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2752    1.7170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9752    2.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5752    0.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626    2.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8502    1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6378    2.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254    1.7170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128    2.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128    3.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004    1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    2.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846    0.0336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541    0.3247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5386    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5386    2.7846    0.0000 F   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  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013952-3D
FYIcenter.com

 29 29  0     0  0  0  0  0  0999 V2000
   -4.9900   -0.9200    0.2995 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489   -1.4193   -1.1225 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460   -1.5911    1.0449 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    0.2084    0.0923 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1755   -1.9787    0.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9839   -0.2392    1.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    0.4456   -1.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    1.6685    0.1615 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9191    0.6157    1.1540 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608    1.0725    1.0339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434    2.0180   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805    0.6033   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425   -0.1203    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879   -0.1469   -0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832    0.8989   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716    0.9675    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722    0.2434   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899   -0.7093    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8445   -1.6169   -1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263    2.1435   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693    2.9782    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571   -0.6394   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268    1.9847    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1838    0.8170    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9893    0.3723   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331    0.8457    1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5302   -2.3816   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1171   -2.0704   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4078   -0.8297   -1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  7 15  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
$$$$

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2025-02-16, 1043👍, 0💬