Molecule FYI-1002668

A

Molecule Summary:

ID: FYI-1002668
Names:
InChIKey: UQBYXEXPZYIXBG-VBPHADAZSA-L
SMILES: Cc4ccc3O[Fe](Cl)(c1cc(C)cc(C)c1)/[N+](=N/c2ccc(S(=O)(=O)O)cc2)c3c4

Received at FYIcenter.com on: 2023-04-17

Molecule ID: FYI-1002668 Edit

Molecule Structure InChIKey: UQBYXEXPZYIXBG-VBPHADAZSA-L

Molecule Structure SMILES String: Cc4ccc3O[Fe](Cl)(c1cc(C)cc(C)c1)/[N+](=N/c2ccc(S(=O)(=O)O)cc2)c3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002668
FYIcenter.com

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.7751    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8224    0.9431    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    3.5066    1.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1494    2.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703    3.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273    4.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749    2.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954    1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    0.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2012    0.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2845    2.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 12  1  0  0  0  0
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 19  2  1  0  0  0  0
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 21 20  1  0  0  0  0
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 23 22  1  0  0  0  0
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 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
 28 25  2  0  0  0  0
 29 24  1  0  0  0  0
 30 29  2  0  0  0  0
 30 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002668-3D
FYIcenter.com

 50 53  0  0  0  0  0  0  0  0999 V2000
    0.8903    0.0231    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829    0.1486    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    1.3877   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    1.4958   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    0.3633   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.5128   -0.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4429   -1.0080   -0.1135 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    7.3782   -1.6728   -2.3002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8726   -2.3919    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7833   -1.8349    1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9841   -2.4697    1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9657   -1.8125    2.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2787   -3.6890    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3618   -4.2674   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1353   -3.6243   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6494   -1.9505    0.0909 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5594   -3.2037    0.2775 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826   -4.0052    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027   -3.8861   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175   -4.5027    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216   -5.3207    1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772   -5.9146    2.0084 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 1486👍, 0💬