Molecule FYI-1014978

A

Molecule Summary:

ID: FYI-1014978
Names:
InChIKey: PQBHGSGQZSOLIR-RYUDHWBXSA-N
SMILES: N=C(N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O

Received at FYIcenter.com on: 2025-06-12

Molecule ID: FYI-1014978 Edit

Molecule Structure InChIKey: PQBHGSGQZSOLIR-RYUDHWBXSA-N

Molecule Structure SMILES String: N=C(N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1014978
FYIcenter.com

 23 23  0  0  1  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3 22  1  0  0  0  0
  4  2  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  2  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  6  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 14  1  0  0  0  0
 23 22  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014978-3D
FYIcenter.com

 46 46  0     1  0  0  0  0  0999 V2000
   -0.3077   -0.2721   -1.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398    3.1551    0.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726    4.0195   -0.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828    0.6604    0.4141 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068   -2.4964    0.1564 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0575   -0.4313    0.3579 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9640    0.2682   -0.9250 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1873   -1.2535    0.7572 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313   -1.1472    0.3761 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1910   -1.0642   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324    1.6118   -0.1119 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7598    0.3550    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238    1.3995    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1888   -0.2167   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2036    0.4534   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661    0.0108    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702    3.0408    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5251   -0.2552   -0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079   -1.0064    1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0261   -1.5381   -1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089   -2.2894    0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7679   -2.5551   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3188   -0.4488    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5334    1.4940   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897   -3.1734    0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8074   -3.0815    1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1773   -1.2809    0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8600   -1.8431    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  1  0  0  0  0
  2 42  1  0  0  0  0
  3 17  2  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 32  1  0  0  0  0
  5  9  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 15  1  0  0  0  0
  6 23  2  0  0  0  0
  7 23  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 23  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
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 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
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 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-06-18, 984👍, 0💬