Molecule Editor

Molecule ID: FYI-1008786 Edit

Molecule Structure InChIKey: IKMZGACFMXZAAT-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc1ccnc(N)c1N(=O)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1008786
FYIcenter.com

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   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
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   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
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   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  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  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  6  2  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008786-3D
FYIcenter.com

 18 18  0     0  0  0  0  0  0999 V2000
   -2.3381    0.9889   -0.0008 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2364   -1.2040    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706   -1.1534    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   -0.0795    0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1285   -2.4205   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878    1.2160    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614   -0.0135    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188   -1.1586    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    1.2622   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    2.5023   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664    0.0601   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221    2.2003   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    2.6299    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226    3.3520    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9668    2.6298   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512    0.0415   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699   -2.6062    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677   -2.6052   -0.8424 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  8  2  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
$$$$