Molecule Editor

Molecule ID: FYI-1005679 Edit

Molecule Structure InChIKey: XPSZYQHWXXJDRE-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1cc(C)c(Br)c(O)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1005679
FYIcenter.com

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    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
    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
    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 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   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
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834    6.3860    0.0000 C   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
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005679-3D
FYIcenter.com

 20 20  0     0  0  0  0  0  0999 V2000
    3.2539   -0.6078    0.0012 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604    0.6835    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383   -2.5371   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    1.1341   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933    1.4290   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302    0.3958   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965   -0.1941   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594   -1.2274   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040   -0.9324   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    2.2773    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637   -0.4209    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393    2.4599   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840   -1.7781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    2.2540    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650    2.2531   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    3.2444   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4642   -1.0226   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5781   -0.0086    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636   -1.0228    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105   -2.5726   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
$$$$