Molecule Editor

Molecule ID: FYI-1009975 Edit

Molecule Structure InChIKey: UCLGNMARSVJELC-UHFFFAOYSA-N

Molecule Structure SMILES String: CCC(=O)c1c(C)cc(O)c(C)c1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1009975
FYIcenter.com

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    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
    0.0000    4.2000    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
    2.4249    0.0000    0.0000 O   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 C   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
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 13  5  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009975-3D
FYIcenter.com

 28 28  0     0  0  0  0  0  0999 V2000
    0.0779    2.3072    0.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068   -0.9042   -0.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699    0.3972    1.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4329   -0.0294    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026   -1.3552    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952    1.0088    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536    0.7213   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530    0.2755    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.6427   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838   -0.6045   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215    0.4493   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734   -2.4882    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501    1.8326   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695    0.0322   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942   -2.6752   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6760    1.5039   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2891   -0.1458   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597   -2.4286    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497   -2.4774   -0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666   -3.4595    0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514    2.1636   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508    2.6883    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362    1.5289    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312   -1.0111   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6522    0.6505    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7329    0.1381   -1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    2.3587    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138   -1.8706   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 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
$$$$