Molecule FYI-1010730

A

Molecule Summary:

ID: FYI-1010730
Names:
InChIKey: AKTUHVVLVGVZDJ-UHFFFAOYSA-O
SMILES: CC(C)(C)c4ccc(C(=O)Nc3c[n+]2cc(c1cn[nH]c1)ccc2[nH]3)cn4

Received at FYIcenter.com on: 2024-07-08

Molecule ID: FYI-1010730 Edit

Molecule Structure InChIKey: AKTUHVVLVGVZDJ-UHFFFAOYSA-O

Molecule Structure SMILES String: CC(C)(C)c4ccc(C(=O)Nc3c[n+]2cc(c1cn[nH]c1)ccc2[nH]3)cn4

Download SDF Download SVG Structure in 2D SDF:

FYI-1010730
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
   14.4448    6.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1448    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3572    6.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8448    4.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9322    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7198    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5074    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5074    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7198    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9322    3.5959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2950    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2950    1.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0825    3.5959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8701    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5912    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6543    2.4249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3543    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7238    1.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6543    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
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  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  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
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 18 14  1  0  0  0  0
 19 17  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 16  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010730-3D
FYIcenter.com

 48 51  0     0  0  0  0  0  0999 V2000
   -1.7124    2.1989    0.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361   -0.1940   -0.0058 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1563    1.3702    0.1582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6095    0.9347   -0.4413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520   -0.0043    0.0547 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0821   -1.8102    0.1322 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6296   -0.7273   -0.4455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3174   -0.7524   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8898   -0.3260   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4837   -1.9855   -1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8717   -1.1515    1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3081    0.3271   -0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625    1.1198    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9415   -1.2183    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4815    0.1671    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255   -0.8267   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928    0.5007    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829   -0.7921   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0615    0.0990   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206   -0.7893    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.0830    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148    1.3162   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061    1.4914    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8908    0.9906    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3943   -0.4393   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7455   -1.6886    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938    0.1066   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1113   -1.7599   -2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9344   -2.8591   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3328   -2.0043    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7245    2.2855    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859   -1.8640   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1936   -2.4912    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7649    1.0746   -1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6816   -2.6001    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  2  0  0  0  0
  2 13  2  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 39  1  0  0  0  0
  4  9  2  0  0  0  0
  4 22  1  0  0  0  0
  5 15  1  0  0  0  0
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  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 48  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 21  1  0  0  0  0
 14 20  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
$$$$

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2024-07-25, 1079👍, 0💬