Molecule Editor

Molecule ID: FYI-1015609 Edit

Molecule Structure InChIKey: PNSJXUWAPPRSKA-UHFFFAOYSA-N

Molecule Structure SMILES String: C=CCc1ccc(OC(C)=O)c(O)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1015609
FYIcenter.com

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8499    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8000    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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015609-3D
FYIcenter.com

 26 26  0     0  0  0  0  0  0999 V2000
    2.4421    0.1519   -0.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886   -2.2129   -0.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    0.2725    1.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082    0.2532   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1988    0.2938   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436   -0.9720   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    1.4400   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.1764   -0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506   -1.0104   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    1.4016   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722    0.3797    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0297    0.2062    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577   -0.5538    1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5243    0.1740    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531    1.1594   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960   -0.5817   -1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065   -1.9008   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838    2.4014   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777    2.3301   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399    1.2686    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475   -2.0566   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9438   -0.4255    2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8265   -1.4559    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341   -0.7534    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    0.2102    1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    1.0420   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
$$$$