Molecule Editor

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
    6.9059    1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2845    2.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7770    4.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2126    5.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3983    4.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9628    2.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752    2.3449    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5229    3.1346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4545    4.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450    5.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338    6.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4545    7.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4545    8.6876    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450    8.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4545   10.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8640    8.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752    6.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752    5.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 10  3  1  0  0  0  0
 11  2  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  2  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 18 12  1  0  0  0  0
 19 18  1  0  0  0  0
 19  2  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 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
   10.7229   -5.5222   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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    3.2320   -5.5969    1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -4.9424    1.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2074   -0.9866    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7435   -5.8702   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1597   -3.2226   -1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -4.2894   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293   -4.1816    3.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547   -6.2610    2.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3151   -5.1182    2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730   -1.8440    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  2  0  0  0  0
  3  4  2  0  0  0  0
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  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  2  0  0  0  0
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  7 17  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
$$$$