Molecule Editor

Molecule ID: FYI-1002479 Edit

Molecule Structure InChIKey: JMSVCTWVEWCHDZ-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1cc(C(=O)O)cc(OC)c1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002479
FYIcenter.com

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912    0.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002479-3D
FYIcenter.com

 24 24  0     0  0  0  0  0  0999 V2000
    1.2089    2.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402   -2.1416    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501    0.4378    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982    0.7450    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453   -1.5229   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292    1.3167   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978   -1.0709   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   -0.1962   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027    0.2293    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494    1.1040   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808   -1.2837   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914   -0.4185   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    3.6457   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425   -3.4365    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505    1.9293   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235   -2.2739   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122    1.3973    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601    3.6397    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593    3.6399   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062    4.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607   -3.6128   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591   -3.6130    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -4.1671    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2660    0.5841    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
$$$$