Molecule Editor

Molecule ID: FYI-1016178 Edit

Molecule Structure InChIKey: IIMMOKXKCGSKFO-UHFFFAOYSA-N

Molecule Structure SMILES String: COC1C=C(CCN)C=CC1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1016178
FYIcenter.com

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    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
    3.6373    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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    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
    7.2747    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 11  3  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016178-3D
FYIcenter.com

 27 27  0     1  0  0  0  0  0999 V2000
   -2.2033   -1.3943    0.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703    1.7552   -1.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5868   -0.3999   -0.4166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418   -0.5054   -0.4518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7528    0.9536   -0.0479 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9053   -0.1726    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.9087   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369   -0.5872    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047    1.5994    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106    1.0673    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1982    0.0120   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -1.4193   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068   -0.6653   -1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7013    1.0316    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990   -1.8496   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079   -1.6832    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171   -0.2994    1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497    2.5436    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307    1.5818    1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461   -0.3127   -1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509    1.1065   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369    2.6500   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0769   -2.1679    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605   -1.7232   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697   -0.4641    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6533   -1.4155   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1453   -0.0344   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
$$$$