Molecule FYI-1006431

A

Molecule Summary:

ID: FYI-1006431
Names:
InChIKey: WJUDYTGOBVHOGK-UHFFFAOYSA-L
SMILES: Oc1ccc4c(c1)OCC5(O)Cc3cc2o[Fe]oc2cc3C45

Received at FYIcenter.com on: 2023-12-17

Molecule ID: FYI-1006431 Edit

Molecule Structure InChIKey: WJUDYTGOBVHOGK-UHFFFAOYSA-L

Molecule Structure SMILES String: Oc1ccc4c(c1)OCC5(O)Cc3cc2o[Fe]oc2cc3C45

Download SDF Download SVG Structure in 2D SDF:

FYI-1006431
FYIcenter.com

 22 26  0  0  0  0  0  0  0  0999 V2000
    7.6485    0.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3696    1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2233    2.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9443    3.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8117    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    1.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    2.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    7.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.6955    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    7.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    2.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2370    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
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  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 11  5  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 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 14  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 12  1  0  0  0  0
 21 20  1  0  0  0  0
 21  9  1  0  0  0  0
 22  6  2  0  0  0  0
 22  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006431-3D
FYIcenter.com

 34 38  0  0  1  0  0  0  0  0999 V2000
    2.2313    1.0233    0.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752   -0.0309    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042    0.0589    0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2560   -1.0859    0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846   -2.3701    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   -2.3732   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122   -1.2510   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639   -3.4653   -0.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4606   -4.6735   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9459   -4.5420   -0.9306 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0503   -3.9448   -2.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676   -5.9644   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9395   -6.0754    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3076   -7.3158    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816   -7.3563    2.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3978   -8.5406    2.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983   -8.1355    4.1994 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    8.0980   -6.3001    3.9599 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3430   -6.1495    2.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9395   -4.8859    2.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1785   -4.8419    1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7056   -3.6647    0.1511 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4474    1.9280    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7596    1.0409    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2786   -0.9423    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024   -1.3335   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -5.3444   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672   -5.0653    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961   -4.6584   -2.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3484   -6.1332   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884   -6.7250   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0912   -8.2254    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2648   -3.9895    2.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6597   -3.3003   -0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
$$$$

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2024-01-10, 1263👍, 0💬