Molecule FYI-1002629

A

Molecule Summary:

ID: FYI-1002629
Names:
InChIKey: XWSRGKWZEKPGSA-SWJSCKDZSA-L
SMILES: Cc4ccc3O[Fe](Cl)(c1ccccc1)/[N+](=N/c2ccc(N)cc2)c3c4

Received at FYIcenter.com on: 2023-04-16

Molecule ID: FYI-1002629 Edit

Molecule Structure InChIKey: XWSRGKWZEKPGSA-SWJSCKDZSA-L

Molecule Structure SMILES String: Cc4ccc3O[Fe](Cl)(c1ccccc1)/[N+](=N/c2ccc(N)cc2)c3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002629
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
    8.3376    2.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1164    3.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1164    4.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8952    5.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8952    2.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741    3.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741    4.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    5.4426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317    4.8393    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9435    5.4128    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    6.7921    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0393    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769    5.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516    6.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311    8.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146    8.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7050    3.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693    1.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5921    1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278    2.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    3.4368    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  2  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
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 23 22  1  0  0  0  0
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 25 24  2  0  0  0  0
 25 19  1  0  0  0  0
 25  9  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002629-3D
FYIcenter.com

 42 45  0  0  0  0  0  0  0  0999 V2000
    1.0111   -0.0887    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    0.0297    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770    1.2651   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    1.3685   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2405    0.2375   -0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5489    0.3735   -0.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5645   -1.1444   -0.0563 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    7.5046   -1.8665   -2.2245 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0294   -2.5042    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9452   -1.9063    1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1275   -2.5447    1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4162   -3.7967    1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5015   -4.4153    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2929   -3.7745   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7557   -2.0765    0.1580 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6533   -3.3247    0.3600 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4670   -4.1212    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990   -4.0074   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096   -4.6482    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034   -5.4949    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888   -6.0594    1.7626 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042   -5.7523    1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711   -5.0703    1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7296   -1.0365    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226   -1.1046    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7160   -0.4964    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9021    2.3265   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7305   -0.9169    1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8263   -2.0518    2.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3551   -4.2760    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7503   -5.3761   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6177   -4.2353   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649   -3.3348   -1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900   -4.4543   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8791   -6.6533    2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277   -6.4405    2.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3738   -5.2436    2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891   -1.9644    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  2  0  0  0  0
  3  4  2  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 38  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 417👍, 0💬