Molecule Editor

Molecule ID: FYI-1016440 Edit

Molecule Structure InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N

Molecule Structure SMILES String: N[C@@H](Cc2cc(I)c(Oc1ccc(O)c(I)c1)c(I)c2)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1016440
FYIcenter.com

 23 24  0  0  1  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    5.6000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 17 10  1  0  0  0  0
 18  8  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 20  4  1  0  0  0  0
 21  2  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016440-3D
FYIcenter.com

 35 36  0     1  0  0  0  0  0999 V2000
    0.3791   -0.6950   -3.2651 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319   -2.5718    2.5158 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    3.2966    1.0804 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007   -1.8219   -0.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055    2.1893   -0.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1091    1.8808   -0.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2573    2.2728    0.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3843    0.6531    1.4466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7935   -0.8290    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0739    0.5999    0.8024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3229   -1.0942    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544   -1.5848    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732   -0.8416   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3719   -1.5809   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161   -1.0869   -1.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974   -1.8299    0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1111    1.5995   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -0.7883   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4281    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384   -0.9944   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844    1.4703    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    0.0479   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3528    1.2803    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3497   -1.0399   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1581   -1.5630    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3314    0.9322    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -1.7717    2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990   -0.4592   -1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3935    0.0296    2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0973    0.2950    0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    0.6259    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109   -1.9533   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8928   -0.1163   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405    2.8424   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    1.9447    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 17  1  0  0  0  0
  5 34  1  0  0  0  0
  6 17  2  0  0  0  0
  7 23  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 17  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
$$$$