Molecule FYI-1002946

A

Molecule Summary:

ID: FYI-1002946
Names:
InChIKey: PUBWMPLHDOYKPG-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCCC(=O)NC2CCCN(C(C)=O)O[Fe]1ON(C(C)=O)CCCC(C(=O)O)NC(=O)C(C)NC(=O)C(CCCN(C(C)=O)O1)NC2=O

Received at FYIcenter.com on: 2023-04-29

Molecule ID: FYI-1002946 Edit

Molecule Structure InChIKey: PUBWMPLHDOYKPG-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCCCCCCCCCCC(=O)NC2CCCN(C(C)=O)O[Fe]1ON(C(C)=O)CCCC(C(=O)O)NC(=O)C(C)NC(=O)C(CCCN(C(C)=O)O1)NC2=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002946
FYIcenter.com

 58 59  0  0  0  0  0  0  0  0999 V2000
    1.1565    2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130    2.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130    4.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4697    4.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4697    6.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6262    6.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6262    8.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7827    8.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7827   10.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9393   10.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9393   12.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0959   12.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2525   12.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0959   14.0225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2525   14.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1460   13.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7065   12.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1634   11.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3401   19.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0338   19.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7996   19.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6471   18.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793   17.2885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8398   15.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115   15.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4020   21.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7242   21.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9653   23.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2606   23.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1900   24.1163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0098   18.6129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1565    0.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 32 15  1  0  0  0  0
 33 32  2  0  0  0  0
 34 30  1  0  0  0  0
 35 34  2  0  0  0  0
 36 34  1  0  0  0  0
 37 36  1  0  0  0  0
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 41 39  1  0  0  0  0
 42 41  1  0  0  0  0
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 56 54  1  0  0  0  0
 57  1  1  0  0  0  0
 58 57  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002946-3D
FYIcenter.com

124125  0  0  1  0  0  0  0  0999 V2000
    1.5114   14.5738    6.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622   13.6464    6.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231   13.4844    6.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801   12.5512    5.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9433   12.3886    5.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7090   11.4607    4.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1867   11.3149    5.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9900   10.4348    4.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4893   10.3411    4.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4080    9.4338    3.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7904    9.8780    2.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7688   11.1227    2.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4037   11.4615    2.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8734   10.9388    1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0328   11.4504    0.8390 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7329   12.7156    0.0611 C   0  0  3  0  0  0  0  0  0  0  0  0
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   19.5704   15.3014   -1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0004   16.1631   -1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9608   16.9320    0.2623 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9450   17.1075    1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6162   17.7969    2.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8318   11.7189   -1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8855   10.8812   -4.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8397    8.8466   -2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8467   10.3962   -1.2274 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3367   11.7287   -1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1814   12.1037   -2.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2926   15.8483   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7542   13.0630    7.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9847   11.5554    5.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9732   11.9681    6.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288   13.3898    5.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591   11.8905    3.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2213   10.4609    4.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2293   10.8751    6.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6434   12.3273    5.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9029   10.8719    3.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4849    9.8883    5.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9290   11.3530    4.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4592   13.6487   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$

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2023-05-31, 3439👍, 0💬