Molecule FYI-1005355

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A

Molecule Summary:

ID: FYI-1005355
Names:
InChIKey: ZETIVVHRRQLWFW-UHFFFAOYSA-N
SMILES: O=Cc1cccc(N(=O)=O)c1

Received at FYIcenter.com on: 2023-10-26

Molecule ID: FYI-1005355 Edit

Molecule Structure InChIKey: ZETIVVHRRQLWFW-UHFFFAOYSA-N

Molecule Structure SMILES String: O=Cc1cccc(N(=O)=O)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1005355
FYIcenter.com

 11 11  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005355-3D
FYIcenter.com

 16 16  0     0  0  0  0  0  0999 V2000
    3.2922    0.2856   -0.0014 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4298   -1.7332    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7386   -0.7143   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -0.4850   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9960    0.0729    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030   -0.2139    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207   -0.7631    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302    1.4580    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    1.1711    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520    2.0071    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673   -1.0852   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -1.8455    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767    2.1400   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590    1.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    3.0855   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464   -2.1669   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
$$$$

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2023-11-02, 1247👍, 0💬