Molecule FYI-1002359

A

Molecule Summary:

ID: FYI-1002359
Names:
InChIKey: MKXKFYHWDHIYRV-UHFFFAOYSA-N
SMILES: CC(C)C(=O)Nc1ccc(N(=O)=O)c(C(F)(F)F)c1

Received at FYIcenter.com on: 2023-03-07

Molecule ID: FYI-1002359 Edit

Molecule Structure InChIKey: MKXKFYHWDHIYRV-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)C(=O)Nc1ccc(N(=O)=O)c(C(F)(F)F)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1002359
FYIcenter.com

 19 19  0  0  0  0  0  0  0  0999 V2000
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    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
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   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
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.9876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.4124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  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 11  2  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  2  0  0  0  0
 16  9  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-1002359-3D
FYIcenter.com

 30 30  0     0  0  0  0  0  0999 V2000
    3.4234   -1.2904    1.1363 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686   -2.7578    0.1360 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -1.4123   -1.0348 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647    1.4873    0.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    2.6365   -0.1467 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0203    0.5821   -0.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074   -0.4913    0.0973 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0688    1.3979   -0.0827 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.6201   -0.6271    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735   -0.0204    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762    0.2645    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830   -0.4681    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684   -0.9324    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7669    0.0758    0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0487   -1.0315   -1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367    0.9017   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388    1.3425   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6757    1.8070   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971   -1.4641    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3773   -1.5340    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033   -1.5034    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421   -1.9972    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4573    0.3889    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6291   -0.5911    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0940    0.9714    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9253   -1.6867   -1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2430   -1.5669   -1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966   -0.1530   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    2.1049   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330    2.8813   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
$$$$

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2023-04-04, 890👍, 0💬