Molecule Editor

Molecule ID: FYI-1017635 Edit

Molecule Structure InChIKey: TWYXLBKLMOEGFD-UHFFFAOYSA-N

Molecule Structure SMILES String: NCCc1ccc(I)s1

Download SDF Download SVG Structure in 2D SDF:

FYI-1017635
FYIcenter.com

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.7837    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    0.1306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455    1.0247    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    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
  2  1  2  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
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1017635-3D
FYIcenter.com

 17 17  0     0  0  0  0  0  0999 V2000
   -3.9759   -0.9062    0.2885 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -1.1144   -0.3846 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0269   -0.4249    0.2777 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    0.0479   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390    0.2370   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109   -0.2656    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225    1.3980   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107    1.1755    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -0.1474    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -0.7512   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819    0.9661   -1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430   -1.1834    1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    0.5424    1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626    2.3628    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090    1.9565    0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482   -1.1957   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324   -0.6863    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
$$$$