Molecule Editor

Molecule ID: FYI-1007666 Edit

Molecule Structure InChIKey: FMEFEHVSTRVSMO-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1c(I)cc(CCN)cc1I

Download SDF Download SVG Structure in 2D SDF:

FYI-1007666
FYIcenter.com

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4250    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    7.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007666-3D
FYIcenter.com

 24 24  0     0  0  0  0  0  0999 V2000
    1.8496   -3.0492    0.1350 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348    3.0537    0.1398 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112    0.0050    0.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8735    0.0126   -0.6210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -0.0090    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -0.0053    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230   -0.0099   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    1.2045    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278   -1.2116    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516    0.0016    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -1.2081    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    1.2079    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298    0.0079   -1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204   -0.8831    1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0223    0.8644    1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1426   -0.8986   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    0.8615   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877    2.1392    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773   -2.1490    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450    0.8350   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1686   -0.7914   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573    0.8939   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437    0.0094   -2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576   -0.8773   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
$$$$