Molecule Editor

Molecule ID: FYI-1016397 Edit

Molecule Structure InChIKey: BYAAORWIIPAVGJ-UHFFFAOYSA-K

Molecule Structure SMILES String: O=C([O-])CCC1(C(=O)[O-])CC(=O)O[Mo]45(O1)[S+]6[Fe]3%12S[Fe]2%10[S+]7[Fe]8[S+]2[Fe]9%11S[Fe]%14([S+]34)[S+]5[Fe]6%13S[Fe]7([S+]89)[C+2]%10%11%12%13%14

Download SDF Download SVG Structure in 2D SDF:

FYI-1016397
FYIcenter.com

 32 45  0  0  0  0  0  0  0  0999 V2000
    1.9258    4.0653    0.0000 C   0  2  0  0  0  0  0  0  0  0  0  0
    1.3438    5.0334    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4317    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0342    3.4635    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    1.5613    2.4610    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    2.6266    2.9817    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    3.5793    3.7195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    4.7559    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    2.2636    5.7000    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    3.6819    4.5629    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    4.4503    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    0.6342    3.4464    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    3.2168    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    0.2058    4.4126    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037    5.2401    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.2308    4.3507    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    3.3489    2.8796    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
    3.3103    1.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252    1.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    2.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252    3.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3547    2.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3547    1.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3695    2.9294    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3547    3.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3547    4.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3695    5.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3695    6.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3843    4.6870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6445    4.6799    0.0000 S   0  3  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  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  1  0  0  0  0
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 13 12  1  0  0  0  0
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 17 16  1  0  0  0  0
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 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 17  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 27 22  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 29  1  0  0  0  0
 32 17  1  0  0  0  0
 32  6  1  0  0  0  0
 32 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016397-3D
FYIcenter.com

 38 51  0  0  1  0  0  0  0  0999 V2000
    6.1820    1.9583    0.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0517    1.5102    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    2.3135    0.4661 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8052    0.0718   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1069   -0.8659   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6662   -1.2295   -1.9554 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2565   -0.8969   -2.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0649    0.2474   -2.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1447   -1.6403   -2.3546 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9265   -2.3372   -1.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2764   -2.0693   -2.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3673   -1.9396   -2.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   -2.0724   -3.9839 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3367   -2.3503   -4.5242 Mo  0  0  0  0  0  0  0  0  0  0  0  0
    7.3099   -0.6801   -3.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5829   -1.1162   -6.4745 S   0  3  3  0  0  0  0  0  0  0  0  0
    6.0714   -1.2586   -4.5685 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    6.2300    0.9117   -5.3600 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418    0.1712   -6.1698 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    1.9736   -0.6819   -7.1501 S   0  3  3  0  0  0  0  0  0  0  0  0
    3.0843    1.0951   -6.7695 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.0818   -8.1144 S   0  3  3  0  0  0  0  0  0  0  0  0
    3.7973   -1.8338   -6.9114 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    2.9273   -4.2151   -5.2984 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074   -4.0316   -5.6306 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    5.6349   -3.4612   -3.4580 S   0  3  3  0  0  0  0  0  0  0  0  0
    7.3359   -3.7859   -6.4213 S   0  3  3  0  0  0  0  0  0  0  0  0
    5.8726   -2.2518   -7.4564 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    3.8363   -3.6691   -7.8422 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8631   -0.7583    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7641   -3.2143   -2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398   -2.9592   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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M  END
$$$$