Molecule FYI-1005095

A

Molecule Summary:

ID: FYI-1005095
Names:
InChIKey: WQOYUJHJGDEQOO-VRTOBVRTSA-M
SMILES: CCCCCC/C=C/Cc2ccc(C)[n+](c1ccccc1)c2.[Cl-]

Received at FYIcenter.com on: 2023-10-13

Molecule ID: FYI-1005095 Edit

Molecule Structure InChIKey: WQOYUJHJGDEQOO-VRTOBVRTSA-M

Molecule Structure SMILES String: CCCCCC/C=C/Cc2ccc(C)[n+](c1ccccc1)c2.[Cl-]

Download SDF Download SVG Structure in 2D SDF:

FYI-1005095
FYIcenter.com

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.2430    4.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    2.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    3.1786    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6312    4.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587    5.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    6.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173    7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605    8.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    9.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9191   10.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347   11.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4778   12.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933   12.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0365   14.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8294    1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16  4  1  0  0  0  0
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 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005095-3D
FYIcenter.com

 51 51  0  0  0  0  0  0  0  0999 V2000
    7.0278   -0.6504   -5.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7034   -0.3043   -3.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3268    1.0207   -3.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9476    1.2984   -1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5364    2.6007   -1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1067    2.7922    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6826    4.0452    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683    4.0470    1.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9945    5.2980    2.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5040    5.3451    2.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2061    5.4134    3.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5799    5.5514    3.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2690    5.6516    2.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7336    6.0051    2.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5687    5.5222    1.2963 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.1892    5.5858   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4817    5.1047   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0688    5.2223   -1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3391    5.7396   -2.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0293    6.1624   -2.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4627    6.1123   -1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2136    5.3559    1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794    2.4527    1.2542 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    6.6735   -1.6607   -5.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6140   -0.2598   -3.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9779    1.8367   -3.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4178    0.9709   -3.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2906    0.4653   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8544    1.3349   -1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1930    3.4462   -1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6311    2.5740   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4105    1.9171    0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136    2.8503    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3787    4.9779    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7114    3.1085    2.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6094    5.3556    3.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6243    6.1952    2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6921    5.3852    4.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1220    5.6358    4.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0013    6.3133    3.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0927    4.8874   -1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7883    5.8000   -3.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4511    6.5417   -3.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4583    6.5133   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6675    5.2098    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  2  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
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 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
M  END
$$$$

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2023-10-27, 2914👍, 0💬