Molecule FYI-1006381

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A

Molecule Summary:

ID: FYI-1006381
Names:
InChIKey: OWTDDZMFRLUBQI-UHFFFAOYSA-N
SMILES: NC(=S)Nc1ccc(C(F)(F)F)cc1

Received at FYIcenter.com on: 2023-12-13

Molecule ID: FYI-1006381 Edit

Molecule Structure InChIKey: OWTDDZMFRLUBQI-UHFFFAOYSA-N

Molecule Structure SMILES String: NC(=S)Nc1ccc(C(F)(F)F)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1006381
FYIcenter.com

 14 14  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.9124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    2.4248    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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  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
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006381-3D
FYIcenter.com

 21 21  0     0  0  0  0  0  0999 V2000
    5.1219    0.0884   -0.6378 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515    0.9420    0.3349 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519   -0.5748   -1.2025 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047   -1.1304    0.8948 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756    0.6751   -0.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -1.2071    0.9873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618    0.0514   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    0.4672   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397    1.3089    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -0.9983   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    1.5168    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743   -0.7904   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359   -0.1713   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428   -0.1775    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910    2.1386    0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -1.9804   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339    2.5012    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181   -1.6202   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456    1.6259   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2686   -1.8388    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6339   -1.3728    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
$$$$

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2023-12-29, 2256👍, 0💬