Molecule Editor

Molecule ID: FYI-1004117 Edit

Molecule Structure InChIKey: QBCUUJGHWFKMDC-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)C(O)Cc1ccccc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1004117
FYIcenter.com

 12 12  0  0  0  0  0  0  0  0999 V2000
    7.2469    1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1000    2.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    2.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845    3.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    2.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937    1.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688    3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    4.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7092    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8560    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1249    0.5917    0.0000 C   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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  3  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  1  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004117-3D
FYIcenter.com

 24 24  0     1  0  0  0  0  0999 V2000
    1.4773   -1.6445   -0.5845 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328   -0.6055   -0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540    0.0906    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -0.2377   -0.3811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9024    0.0885    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057    0.2000   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839    1.2625   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296   -1.0874    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289    1.2607   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9746   -1.0891    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492    1.6769    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742    0.0850   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837    1.0745    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -0.6231    1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556    0.2390   -1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109    2.1824   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719   -2.0069    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956    2.1746   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -2.0046    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318    2.2460   -0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    1.9000   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    1.9688    1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357   -2.0722    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6214    0.0834   -0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
$$$$