Molecule Editor

Molecule ID: FYI-1006133 Edit

Molecule Structure InChIKey: DEYBTTQRVBVNIC-UHFFFAOYSA-N

Molecule Structure SMILES String: CCC(C)OC(=O)c1ccc(OC)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1006133
FYIcenter.com

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  2  0  0  0  0
  2 12  1  0  0  0  0
  1 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006133-3D
FYIcenter.com

 31 31  0     1  0  0  0  0  0999 V2000
   -1.9466    0.0709    0.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    0.9459   -0.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523   -2.1490    0.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476   -0.1550   -0.2443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1052    1.0923   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201   -0.4781   -1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2157    1.4602    1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235   -0.4553    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -0.9614    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -1.2324    0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443    0.7758   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109    0.4836   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618   -0.7578    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522    1.2503   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222    0.1102    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7114   -0.9989    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635    1.9456   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1094    0.9339   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407    0.2922   -2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132   -1.4311   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069   -0.5445   -2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385    1.7099    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6429    0.6347    2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8662    2.3321    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709   -2.1988    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605    1.3863   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364   -1.4039    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    2.2165   -1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2829   -0.8380   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1190   -0.0377    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1706    0.6329    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
$$$$