Molecule FYI-1002737

A

Molecule Summary:

ID: FYI-1002737
Names:
InChIKey: BPGIBZJQLGUDNM-UHFFFAOYSA-M
SMILES: Cc5c(C)c(C)c([Fe]4(Cl)[n+]1ccccc1C3CC(c2ccncc2)N[NH+]34)c(C)c5C

Received at FYIcenter.com on: 2023-04-19

Molecule ID: FYI-1002737 Edit

Molecule Structure InChIKey: BPGIBZJQLGUDNM-UHFFFAOYSA-M

Molecule Structure SMILES String: Cc5c(C)c(C)c([Fe]4(Cl)[n+]1ccccc1C3CC(c2ccncc2)N[NH+]34)c(C)c5C

Download SDF Download SVG Structure in 2D SDF:

FYI-1002737
FYIcenter.com

 30 34  0  0  0  0  0  0  0  0999 V2000
    7.9813    5.0263    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7676    4.3255    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    7.9430    3.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9290    2.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6209    1.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0449    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9716    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2936    2.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4690    1.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3670    3.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6157    4.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1917    4.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2650    5.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4874    4.8956    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7866    6.1092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5321    1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7549    0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8172    1.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503    2.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495    3.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3743    6.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6657    8.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    9.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914    8.6311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2603    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  4  1  0  0  0  0
  7  6  1  0  0  0  0
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  9  8  1  0  0  0  0
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 11 10  1  0  0  0  0
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 12  3  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
 15 14  1  0  0  0  0
 16 26  1  0  0  0  0
 17  2  1  0  0  0  0
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 19 18  2  0  0  0  0
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 23 22  1  0  0  0  0
 23 14  1  0  0  0  0
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 25 15  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 16 30  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002737-3D
FYIcenter.com

 59 63  0  0  1  0  0  0  0  0999 V2000
    0.1930   -2.9570   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503   -1.4648   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679   -0.9309    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704   -1.8174    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    0.4606    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177    0.8748    1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    1.3640    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578    3.5439    0.3490 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    1.2815    5.6929    0.3680 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608    4.2798   -1.3185 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1107    5.0392   -2.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691    5.5254   -3.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348    5.2466   -3.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7960    4.0572   -1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3076    3.4076   -0.0638 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.6418    3.8992    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2283    5.0111    1.4361 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.1127    6.2125    1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4872    6.0254    1.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3743    7.0764    1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$

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2023-04-25, 1767👍, 0💬