Molecule Editor

Molecule ID: FYI-1006405 Edit

Molecule Structure InChIKey: OSWPMRLSEDHDFF-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c1ccccc1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006405
FYIcenter.com

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    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
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    5.4124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 H   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  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
 10 11  1  0  0  0  0
 10  5  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006405-3D
FYIcenter.com

 19 19  0     0  0  0  0  0  0999 V2000
    2.1225    0.8667   -0.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276   -2.2538   -0.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -1.2425    0.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.0737    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503   -0.9641   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910    1.3872    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161   -0.6885   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568    1.6627    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    0.6249   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923   -0.1918    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470    0.7256   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926    2.2165    0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -1.4870   -0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104    2.6849    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329    0.8395   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004   -2.8311   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508   -0.1135   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988    0.5832    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9852    1.6444   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
$$$$