Molecule FYI-1006154

A

Molecule Summary:

ID: FYI-1006154
Names:
InChIKey: MEGBNUAODSCSSM-NTUHNPAUSA-O
SMILES: O=C(N/N=C/c1ccc([N+](=O)O)o1)c2ccncc2

Received at FYIcenter.com on: 2023-11-28

Molecule ID: FYI-1006154 Edit

Molecule Structure InChIKey: MEGBNUAODSCSSM-NTUHNPAUSA-O

Molecule Structure SMILES String: O=C(N/N=C/c1ccc([N+](=O)O)o1)c2ccncc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1006154
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.2045    1.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371    2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045    3.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045    1.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686    2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090    1.8760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    2.3087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4055    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6458    2.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8283    1.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0685    1.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1263    3.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9439    4.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7036    3.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    2.8128    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7493    4.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8760    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 10 12  2  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006154-3D
FYIcenter.com

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.9966    0.0380   -0.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   -0.0519   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9327   -1.2168   -0.3159 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226   -2.3442   -0.6224 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711   -3.4430   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347   -4.6423   -1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7764   -4.8519   -1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979   -6.2259   -1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   -6.8006   -1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313   -8.1726   -1.7665 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2122   -8.9525   -1.9143 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370   -8.6317   -1.7779 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -5.8243   -1.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184    1.1575    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594    2.0943    1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800    3.2420    1.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3868    3.5094    0.8977 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8915    2.6003    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569    1.4163   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371   -1.2691   -0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9715   -3.5054   -0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114   -4.0922   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -6.7515   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -7.8069   -1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843    1.9363    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904    4.0037    2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8468    2.8696   -0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7039    0.7523   -1.0235 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 20  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
$$$$

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2023-12-08, 1763👍, 0💬