Molecule FYI-1002764

A

Molecule Summary:

ID: FYI-1002764
Names:
InChIKey: GRSLLJFLRRLURJ-UHFFFAOYSA-N
SMILES: CS(C)(=O)=Nc2c(C(F)(F)F)c(=O)c1ccccc1c2=O

Received at FYIcenter.com on: 2023-04-21

Molecule ID: FYI-1002764 Edit

Molecule Structure InChIKey: GRSLLJFLRRLURJ-UHFFFAOYSA-N

Molecule Structure SMILES String: CS(C)(=O)=Nc2c(C(F)(F)F)c(=O)c1ccccc1c2=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002764
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    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
    3.6373    2.8000    0.0000 C   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
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.3876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    6.8124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    1.4000    0.0000 C   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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002764-3D
FYIcenter.com

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.1354   -1.7215    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826   -0.2950   -0.4007 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    0.9712    0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741   -0.4155   -1.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693    0.0431   -1.1495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7991   -0.3757   -2.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    0.3575   -3.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    1.5922   -2.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505    2.2796   -3.6329 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710    1.3450   -1.6821 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    2.5005   -2.2670 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273   -0.0337   -4.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071    0.4095   -5.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175   -1.0117   -5.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939   -1.1786   -6.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411   -2.1573   -7.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -2.9761   -6.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287   -2.8020   -5.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924   -1.8053   -4.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075   -1.6223   -3.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564   -2.4901   -2.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094   -1.8254    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328   -2.6166    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404   -1.5709    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4199    0.7105    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581    1.0301    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637    1.9232    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901   -0.5543   -7.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417   -2.2896   -8.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672   -3.7547   -7.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992   -3.4516   -4.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
$$$$

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2023-04-25, 1387👍, 0💬