Molecule FYI-1013408

A

Molecule Summary:

ID: FYI-1013408
Names:
InChIKey: VRPNSTKNDDLJBW-UHFFFAOYSA-N
SMILES: CC(C)(C)c3ccc(NC(=O)CCc2nc1ccccc1o2)cc3

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

Molecule ID: FYI-1013408 Edit

Molecule Structure InChIKey: VRPNSTKNDDLJBW-UHFFFAOYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1013408
FYIcenter.com

 24 26  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
   13.3152    6.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2276    6.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7152    4.4835    0.0000 C   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  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13 12  2  0  0  0  0
 13  4  1  0  0  0  0
 14  2  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 23  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013408-3D
FYIcenter.com

 46 48  0     0  0  0  0  0  0999 V2000
    2.7210    0.2596   -1.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866    3.4061   -0.9121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655    1.6905    0.7007 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    0.2027    0.9335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963   -0.8557   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363   -0.1714    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8848   -1.3918   -1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9333    0.1623    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517   -2.0507    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0741    0.9232   -0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645   -0.6454    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687    1.0701    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    1.5441   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307   -0.0246    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823    3.1752    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868    2.4409   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    2.7907    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198    0.9405   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745   -1.0456   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010   -1.0765    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820   -2.1660   -1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4593   -2.3151    1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468   -3.3938   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0742   -3.4694    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9162   -0.3099    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3073   -2.8441    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0328   -2.5013    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7348    1.3115   -1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6314    2.3864   -1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599   -0.4048    2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523    2.9668    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2356    2.6989   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2584   -4.3090   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876   -4.4410    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  2  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  3 42  1  0  0  0  0
  4 18  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  2  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
$$$$

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2024-12-18, 924👍, 0💬