Molecule FYI-1013424

A

Molecule Summary:

ID: FYI-1013424
Names:
InChIKey: MJTOCLQPNSJVGM-UHFFFAOYSA-N
SMILES: CC(=O)c3ccc(NC(=O)CCc2nc1ccccc1o2)cc3

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

Molecule ID: FYI-1013424 Edit

Molecule Structure InChIKey: MJTOCLQPNSJVGM-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)c3ccc(NC(=O)CCc2nc1ccccc1o2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013424
FYIcenter.com

 23 25  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 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2276    4.9959    0.0000 C   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
   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  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 12 11  2  0  0  0  0
 12  4  1  0  0  0  0
 13  2  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
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
 23 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013424-3D
FYIcenter.com

 39 41  0  0  0  0  0  0  0  0999 V2000
    1.8142    0.5137    0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779    0.0527    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4682   -1.0651    0.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    0.9773   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857    2.2544   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850    3.0851   -2.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327    2.6696   -2.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0575    3.4574   -3.9617 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6009    4.6935   -4.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744    5.3417   -3.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903    5.2626   -5.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4606    6.2210   -5.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5217    5.5593   -4.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704    4.3156   -4.2905 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9050    4.2785   -3.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7241    3.2458   -2.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5616    3.5165   -1.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5933    4.7852   -1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    5.8316   -1.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9787    5.5180   -2.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1030    6.3485   -3.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0903    1.4021   -2.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    0.5584   -1.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609   -0.2625    1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383    0.6879    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796    1.4188    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717    2.6340   -0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335    4.0669   -2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8830    3.0922   -4.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799    5.8044   -6.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8093    4.4583   -6.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9939    7.0059   -4.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    6.7157   -5.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7044    2.2628   -3.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1922    2.7252   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2444    4.9620   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8077    6.8201   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9107    1.0436   -3.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0179   -0.4301   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  2  0  0  0  0
  5  6  2  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
$$$$

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2024-12-18, 1294👍, 0💬