Molecule FYI-1003740

A

Molecule Summary:

ID: FYI-1003740
Names:
InChIKey: QZPKJYRHVDRDAQ-UHFFFAOYSA-H
SMILES: O.O=C(O[Gd]1oc(=O)c(=O)o1)C(=O)O[Gd]2oc(=O)c(=O)o2

Received at FYIcenter.com on: 2023-07-24

Molecule ID: FYI-1003740 Edit

Molecule Structure InChIKey: QZPKJYRHVDRDAQ-UHFFFAOYSA-H

Molecule Structure SMILES String: O.O=C(O[Gd]1oc(=O)c(=O)o1)C(=O)O[Gd]2oc(=O)c(=O)o2

Download SDF Download SVG Structure in 2D SDF:

FYI-1003740
FYIcenter.com

 21 21  0  0  0  0  0  0  0  0999 V2000
    7.6003    6.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228    3.2870    0.0000 Gd  0  0  0  0  0  0  0  0  0  0  0  0
    0.3902    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228    4.6870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477    4.6870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    6.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228    7.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477    7.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477    8.8870    0.0000 Gd  0  0  0  0  0  0  0  0  0  0  0  0
    5.0803    9.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6477   11.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706   12.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477   11.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   12.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    9.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003740-3D
FYIcenter.com

 23 23  0  0  0  0  0  0  0  0999 V2000
   -0.1741   -0.1022    1.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -0.3216   -0.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749   -0.1115   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531    1.0093   -0.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    2.3789   -2.2294 Gd  0  0  0  0  0  0  0  0  0  0  0  0
    3.3572    3.9552   -3.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099    4.1751   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349    5.0397   -5.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    3.3292   -4.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913    3.5798   -4.9799 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611    2.3038   -3.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579   -1.1104    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4556   -0.9207    0.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968   -2.2540    0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6944   -3.8597    1.9319 Gd  0  0  0  0  0  0  0  0  0  0  0  0
    3.0677   -5.7469    2.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2255   -6.1805    3.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2342   -7.2930    3.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5375   -5.2950    3.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5215   -5.7500    3.8205 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141   -4.0250    2.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    0.3881    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211   -1.0368    1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
$$$$

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2023-08-03, 1546👍, 0💬