Molecule Editor

Molecule ID: FYI-1005901 Edit

Molecule Names: NERAL;

Molecule Structure InChIKey: WTEVQBCEXWBHNA-YFHOEESVSA-N

Molecule Structure SMILES String: CC(=CCCC(=CC=O)C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1005901
FYIcenter.com

 27 26  0     0  0  0  0  0  0999 V2000
    2.0000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005901-3D
FYIcenter.com

 27 26  0     0  0  0  0  0  0999 V2000
    2.9393   -2.4279    0.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463    0.9610   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238    0.8643    0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063    0.9870   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640    0.8300    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494   -0.2470    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    2.3671    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -0.0878    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2831   -0.0768   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   -1.6767    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640   -1.4931   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    1.8618   -1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    0.1295   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -0.0105    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881    1.7300    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956    1.8148    0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369    2.3416    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8310    2.9036    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199    2.9392   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9542   -0.5241    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4525   -0.5674   -1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5647    0.9758   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899   -2.1522    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578   -1.7812    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969   -2.2334   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    0.0383    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090   -1.6618   -0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
$$$$