Molecule FYI-1002775

A

Molecule Summary:

ID: FYI-1002775
Names:
InChIKey: KNAXWOBOCVVMST-UHFFFAOYSA-N
SMILES: O=c2c(=O)c1cc(N(=O)=O)ccc1c3ccccc23

Received at FYIcenter.com on: 2023-04-21

Molecule ID: FYI-1002775 Edit

Molecule Structure InChIKey: KNAXWOBOCVVMST-UHFFFAOYSA-N

Molecule Structure SMILES String: O=c2c(=O)c1cc(N(=O)=O)ccc1c3ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1002775
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  2  0  0  0  0
 16 12  1  0  0  0  0
 17 16  2  0  0  0  0
 17  9  1  0  0  0  0
 18 17  1  0  0  0  0
 18  2  1  0  0  0  0
 19 18  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002775-3D
FYIcenter.com

 26 28  0     0  0  0  0  0  0999 V2000
   -0.1949    2.9397   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    2.6991    0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9113   -1.2437    0.0023 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.6790    0.9392   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1899   -0.2167    0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0504   -0.6731   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5302   -0.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599    0.5962   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610    0.3287    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726    1.8111   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631    1.6746    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191   -1.7827    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547    0.7520   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836   -2.0577   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785   -0.3670   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7611    0.2284   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2111   -1.6338    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797   -2.1641   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679   -1.0215   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -2.8015    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789    1.7533   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285   -2.9915   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907    1.1143    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170   -2.5366    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0461   -3.1452   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4504   -1.1039   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 12 17  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 453👍, 0💬