Molecule Editor

Molecule ID: FYI-1001024 Edit

Molecule Structure SMILES String: CC(=O)C([H])c1ccc(c(c1)C([H])([H])([H])O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1001024
FYIcenter.com

 13 13  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   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
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   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
    3.6373    2.8000    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 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  9  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001024-3D
FYIcenter.com

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.5199    0.3767    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343   -0.6792    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349   -1.5724    1.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896   -0.6364   -1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332    0.2249   -1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901   -0.5289   -0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5616   -1.6880   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9287   -1.6055   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5680   -0.3683   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8033    0.8591   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4148    0.7266   -0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3224    2.3290   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6661    3.3821   -0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3613    1.9937    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0495    2.5940   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4477    2.5947    0.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8971   -0.3858   -0.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771    0.1963    1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050    0.3616   -0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    1.3753    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -1.5669   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034   -2.6657   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5024   -2.5199   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8008    1.6164   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9019    2.2843    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4204   -1.1980   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
$$$$