Molecule Editor

Molecule ID: FYI-1013404 Edit

Molecule Structure InChIKey: VPHTXTGKMPSDHF-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc2nc1ccccc1o2)Nc3ccc(I)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013404
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.9531    4.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    5.6959    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    1.5036    0.0000 O   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
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
 21 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013404-3D
FYIcenter.com

 34 36  0     0  0  0  0  0  0999 V2000
   -8.4623   -0.2168    0.0798 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611    0.3347    1.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    1.7864    0.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804    0.5864   -1.1803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074   -0.4595   -0.1028 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795    1.2190    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1221    0.1026   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561    0.7164   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982   -0.0784    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    0.0769   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132    0.6007    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4265   -0.5713    1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6492   -0.2819   -1.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208   -0.4046   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5984   -0.9244    0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7100   -0.7835   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487   -1.5751   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465    0.8183    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7419   -1.5211   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6396    0.8725    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3875   -0.2972    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568    1.7350    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994    1.9732   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823   -0.6425    0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389   -0.4104   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153   -1.3896   -0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3300   -0.6764    2.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7467   -0.1770   -2.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409   -1.3169    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6363   -1.0682   -1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8556   -2.5333   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7396    1.7652    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3052   -2.4445   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1239    1.8361    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
$$$$