Molecule Editor

Molecule ID: FYI-1006136 Edit

Molecule Structure InChIKey: BIGQPYZPEWAPBG-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c1ccc(OC)c(OC)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1006136
FYIcenter.com

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    3.5001    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
  3  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  4  6  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006136-3D
FYIcenter.com

 26 26  0     0  0  0  0  0  0999 V2000
    2.2383   -1.5697    0.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588    1.0353   -0.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678    0.7049   -0.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664   -1.4989    0.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846   -0.6222    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486   -0.0063    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463    0.6855   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629   -0.9681    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867    1.3013   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607    1.6473   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -0.3663    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763   -2.3222   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999    1.5031    0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790    0.4764   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306   -1.9909    0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190    2.0829   -0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    2.6675   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165   -1.6631   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428   -2.8850   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -3.0296   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5841    0.7321    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147    2.4141    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6409    1.7341    0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9810   -0.2708   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1890    1.4177   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9537    0.1548    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  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
$$$$