Molecule Editor

Molecule ID: FYI-1016227 Edit

Molecule Structure InChIKey: BVQVLAIMHVDZEL-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)C(=O)c1ccccc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1016227
FYIcenter.com

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6374    2.1000    0.0000 C   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
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    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
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016227-3D
FYIcenter.com

 19 19  0     0  0  0  0  0  0999 V2000
    1.4403   -1.8638    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782    0.6930    1.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -0.2727    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549    1.0830    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -1.2322   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653   -0.6861    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923    1.4793    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774   -0.8360   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0035    0.5197   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    0.3278    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292    0.7882   -1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052    1.8576    0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082   -2.2937   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2467    2.5347    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650   -1.5830   -0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448    0.8282   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717   -0.0585   -1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330    1.2351   -1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032    1.5416   -1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  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
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
$$$$