Molecule Editor

Molecule ID: FYI-1016614 Edit

Molecule Structure InChIKey: HOBBEYSRFFJETF-SECBINFHSA-N

Molecule Structure SMILES String: CC1=CC[C@@H](C(C)=O)CC1

Download SDF Download SVG Structure in 2D SDF:

FYI-1016614
FYIcenter.com

 10 10  0  0  0  0  0  0  0  0999 V2000
    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
    2.4249    2.8000    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
    1.2124    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    4.8497    4.2000    0.0000 O   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016614-3D
FYIcenter.com

 24 24  0     1  0  0  0  0  0999 V2000
    1.2498   -0.7432   -1.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328   -0.0135    0.8936 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1744    1.3129    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -1.2049    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785    1.3279   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750    0.0493   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306   -1.0811    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184   -0.1694   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910    0.1092   -0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    0.4130   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575   -0.0105    1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482    2.1517    0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354    1.4893    1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -1.3099    2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783   -2.1362    0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845    1.5200   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382    2.1686    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9429   -1.9788    0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403    0.4075   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7522    0.8388   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059   -0.8572   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617    1.4875   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197   -0.0814    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610    0.2513   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
$$$$