Molecule FYI-1014889

A

Molecule Summary:

ID: FYI-1014889
Names:
InChIKey: NTDFYGSSDDMNHI-UHFFFAOYSA-N
SMILES: CCS(=O)c3nc(c2cccc(OCc1ccccc1)c2)cc(C(F)(F)F)n3

Received at FYIcenter.com on: 2025-06-05

Molecule ID: FYI-1014889 Edit

Molecule Structure InChIKey: NTDFYGSSDDMNHI-UHFFFAOYSA-N

Molecule Structure SMILES String: CCS(=O)c3nc(c2cccc(OCc1ccccc1)c2)cc(C(F)(F)F)n3

Download SDF Download SVG Structure in 2D SDF:

FYI-1014889
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.9000    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
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   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
    2.4249    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
    0.0000    4.9000    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
    1.2125    2.8000    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
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3120    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5120    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 N   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  3  2  0  0  0  0
  5  3  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  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 12  2  0  0  0  0
 21  8  1  0  0  0  0
 22  7  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 24  1  0  0  0  0
 28 23  2  0  0  0  0
 28  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014889-3D
FYIcenter.com

 45 47  0     1  0  0  0  0  0999 V2000
   -3.4914    2.8579    0.9538 S   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5878   -2.7772   -1.4723 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1114   -1.6123   -0.4479 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3386   -0.9395   -2.3594 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0893   -0.4291    0.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7922    3.2779    0.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564    0.7023    0.8158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1647    0.5376   -0.1349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407   -1.1064    0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439   -0.5791    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -0.5059    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668   -1.0144    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800   -1.3558   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   -2.2155    1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845   -0.7388   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703    1.1902    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416   -1.0012    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0729   -2.1235    1.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222   -2.7242    1.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503   -0.2029   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1631    3.6595    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9594   -1.4987   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9326   -0.5442   -1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9988    0.8802    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707    5.1624    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9634    0.1978   -1.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0297    1.6222   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5117    1.2812   -1.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407    0.3575   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781   -2.3815   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186   -2.6953    2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167   -2.0386    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715   -0.9792    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139   -2.5741    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039   -3.5875    2.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034    3.2570    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914    3.4117   -1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5122   -1.3844   -1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6304    1.1577    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558    5.6214   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419    5.4287    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130    5.6019   -0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3386   -0.0674   -2.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4564    2.4660    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3140    1.8591   -1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  2  0  0  0  0
 14 31  1  0  0  0  0
 15 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 23 26  1  0  0  0  0
 23 38  1  0  0  0  0
 24 27  2  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
$$$$

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2025-06-21, 1063👍, 0💬