Molecule FYI-1013352

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A

Molecule Summary:

ID: FYI-1013352
Names:
InChIKey: LPUKWSAOIXQKPB-UHFFFAOYSA-N
SMILES: COc3ccc(NC(=O)CCc2nc1ccccc1o2)cc3

Received at FYIcenter.com on: 2024-12-10

Molecule ID: FYI-1013352 Edit

Molecule Structure InChIKey: LPUKWSAOIXQKPB-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3ccc(NC(=O)CCc2nc1ccccc1o2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013352
FYIcenter.com

 22 24  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 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    7.0959    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  7  1  0  0  0  0
 11 10  2  0  0  0  0
 11  4  1  0  0  0  0
 12  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  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
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 22 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013352-3D
FYIcenter.com

 38 40  0     0  0  0  0  0  0999 V2000
    3.5235    0.3310    1.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838    1.8857    0.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3971    0.0054    0.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    0.5516   -1.1891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -0.3478   -0.0894 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618    1.2500    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774    0.1580   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256    0.7128   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493   -0.1169    0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8197    0.0195   -0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452    0.6919    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766   -0.2581   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670   -0.6244    1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9912   -0.3761   -1.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9288   -1.0142    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0411   -0.8935   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330   -1.4119   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8717    0.9822    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0397   -0.0813    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4245   -1.3229   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2631    1.0714    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1299   -1.2124   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535    1.7809    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984    1.9986   -0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212   -0.5807    0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799   -0.3697   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957   -1.2886   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6700   -0.7137    2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0892   -0.2873   -2.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7627   -1.4198    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9593   -1.2068   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630   -2.3834   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418    1.9179    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9666   -2.2572   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7379    2.0409    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9216   -1.8954    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1932   -0.9570    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9643   -1.6822   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  2  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
$$$$

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2024-12-18, 1127👍, 0💬