Molecule FYI-1001557

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Molecule Summary:

ID: FYI-1001557
SMILES: O=C(O)CCc1c(C(=O)O)[nH]c2cc(I)ccc12

Received at FYIcenter.com on: 2022-09-06

Molecule ID: FYI-1001557 Edit

Molecule Structure SMILES String: O=C(O)CCc1c(C(=O)O)[nH]c2cc(I)ccc12

Download SDF Download SVG Structure in 2D SDF:

FYI-1001557
FYIcenter.com

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.7512    5.3868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    6.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    7.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    5.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139    6.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015    5.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    5.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    7.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    8.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857    4.9158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552    3.9945    0.0000 C   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  2  1  0  0  0  0
  5  4  1  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  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  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 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18  6  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001557-3D
FYIcenter.com

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.8239    0.4538    1.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    0.8870    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952    1.7245   -0.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    0.5758   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714   -0.3515   -0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2328   -0.6875   -2.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8954    0.1616   -2.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1137    1.5896   -3.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3240    2.1865   -4.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064    2.2129   -1.8868 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3619   -0.6319   -4.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596   -1.9511   -3.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3508   -3.0710   -4.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895   -4.3114   -4.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2866   -6.0154   -5.2978 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735   -4.4288   -2.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8977   -3.2939   -2.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503   -2.0251   -2.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    2.0128   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    1.5249   -1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904    0.1055   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -1.2755   -0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    0.0734   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    1.5975   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8606   -0.2663   -4.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9050   -2.9699   -5.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178   -5.3972   -2.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346   -3.4043   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  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 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-10-01, 2015👍, 0💬