Molecule FYI-1006178

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A

Molecule Summary:

ID: FYI-1006178
Names:
InChIKey: BPWJVJQGZGBDJH-WEVVVXLNSA-N
SMILES: CCOC(=O)N/N=C/c1ccc(N(=O)=O)o1

Received at FYIcenter.com on: 2023-11-29

Molecule ID: FYI-1006178 Edit

Molecule Structure InChIKey: BPWJVJQGZGBDJH-WEVVVXLNSA-N

Molecule Structure SMILES String: CCOC(=O)N/N=C/c1ccc(N(=O)=O)o1

Download SDF Download SVG Structure in 2D SDF:

FYI-1006178
FYIcenter.com

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.2045    1.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371    2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045    3.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045    1.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    2.8103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    4.1798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686    2.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090    1.8736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3809    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7124    1.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7528    0.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0843    1.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0898    0.0000    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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006178-3D
FYIcenter.com

 25 25  0     0  0  0  0  0  0999 V2000
   -2.3672   -0.6563   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483   -0.5566    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7857    0.0693    0.0024 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.6944   -1.8403   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409    1.5576    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6960   -0.5745    0.0009 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2187   -0.3405   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646    0.3629   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    0.2041   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.4997   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4837    0.1181   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1466    1.4517   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901   -0.0478    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -0.3735   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7587   -1.2112    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    0.3372    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073    2.3814   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8295    2.2896    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9420    0.5671   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9420    0.5668    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0535   -1.4782   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7937   -0.8582    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6005   -1.8442    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6006   -1.8438   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746   -1.3544   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5 16  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
$$$$

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2023-12-08, 1572👍, 0💬