Molecule FYI-1013401

A

Molecule Summary:

ID: FYI-1013401
Names:
InChIKey: MQDJZCHTWAYMTJ-UHFFFAOYSA-N
SMILES: O=C(CCc2nc1ccccc1o2)Nc3ccc(N(=O)=O)c(C(F)(F)F)c3

Received at FYIcenter.com on: 2024-12-11

Molecule ID: FYI-1013401 Edit

Molecule Structure InChIKey: MQDJZCHTWAYMTJ-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc2nc1ccccc1o2)Nc3ccc(N(=O)=O)c(C(F)(F)F)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013401
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.9531    4.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    5.6959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2276    4.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    7.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    7.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1904    7.0959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    8.4959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    7.0959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    1.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  2  0  0  0  0
 16  4  1  0  0  0  0
 17  2  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 21  1  0  0  0  0
 27 26  1  0  0  0  0
 27 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013401-3D
FYIcenter.com

 39 41  0  0  0  0  0  0  0  0999 V2000
    1.0783    0.0220   -0.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057    0.0448   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    1.2507   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878    2.3474    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.9378    1.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405    1.0142    1.5361 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5164    1.0295    2.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248    0.2765    3.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7713    0.4957    4.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366    1.4422    5.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0359    2.2086    4.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8189    1.9606    3.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    2.5569    2.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490   -0.9348    0.4621 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7636   -2.1884    0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -2.7126    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259   -3.9185    1.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836   -4.6203    2.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229   -5.7801    2.9291 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1334   -6.7100    2.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201   -5.7206    4.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4109   -4.1820    2.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086   -4.9704    2.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758   -6.2317    3.3046 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784   -5.1213    2.0989 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9956   -4.3535    4.0423 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295   -2.9420    1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441    1.6247   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0044    0.9440   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    2.6199    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021    3.2434   -0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0951   -0.4530    2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5455   -0.0817    5.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    1.5844    6.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592    2.9473    5.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161   -0.6486    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -2.1949    0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050   -4.2852    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7485   -2.5639    1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  2  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  2  0  0  0  0
 16 17  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 27 39  1  0  0  0  0
M  END
$$$$

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2024-12-18, 1273👍, 0💬