Molecule Editor

Molecule ID: FYI-1007000 Edit

Molecule Structure InChIKey: DKZBBWMURDFHNE-NSCUHMNNSA-N

Molecule Structure SMILES String: COc1cc(/C=C/C=O)ccc1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1007000
FYIcenter.com

 15 15  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  3 12  2  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007000-3D
FYIcenter.com

 23 23  0     0  0  0  0  0  0999 V2000
    2.9078   -1.2507    0.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    1.4685    0.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3572    0.0345    0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089   -0.0707   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -0.4095    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681   -0.9225    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825    0.9556    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903    1.2945   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055    1.8076   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599   -0.6057   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936    0.1119    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -1.8419   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3004   -0.5716   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095   -1.9887    0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    1.9914   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628    2.8724   -0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321   -1.6779   -0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157    1.1766    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564   -1.0706   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276   -2.4617   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546   -2.4781   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018    2.4283   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727   -1.6582   -0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
$$$$