Molecule Editor

Molecule ID: FYI-1006399 Edit

Molecule Structure InChIKey: XYIDQLFTNNXIOX-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)Oc1cc(O)ccc1C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006399
FYIcenter.com

 14 14  0  0  0  0  0  0  0  0999 V2000
    5.7906    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7906    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5367    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  2  1  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
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
  7 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006399-3D
FYIcenter.com

 22 22  0     0  0  0  0  0  0999 V2000
    1.1352    0.9211   -0.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322    1.5138   -0.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -2.8660    0.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9376   -1.7143   -0.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209    1.3907    1.4841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    0.3929   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009   -0.9604   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934    1.2243   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476   -1.4822    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4399    0.7025   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671   -0.6508    0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -1.8456   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    1.4081    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829    1.9658   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889    2.2782   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812   -2.5344    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -1.0632    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7614    1.1797   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7535    2.3366    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012    2.7968   -0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2622    2.4160   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312   -3.4566    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
$$$$