Molecule FYI-1004043

A

Molecule Summary:

ID: FYI-1004043
Names:
InChIKey: WAGKOGHGVVTDHK-CAUSQTJPSA-N
SMILES: C=C(NC(=O)/C=N/C(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)O

Received at FYIcenter.com on: 2023-08-08

Molecule ID: FYI-1004043 Edit

Molecule Structure InChIKey: WAGKOGHGVVTDHK-CAUSQTJPSA-N

Molecule Structure SMILES String: C=C(NC(=O)/C=N/C(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1004043
FYIcenter.com

 22 21  0  0  1  0  0  0  0  0999 V2000
   15.7617    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    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  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  1  0  0  0
 11 22  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  1  0  0  0
 17 22  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004043-3D
FYIcenter.com

 37 36  0  0  1  0  0  0  0  0999 V2000
    0.9673   -0.0497   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932    0.0003    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    0.9307    1.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302    1.9794    1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648    2.3442    1.6445 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454    2.7809    2.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667    2.7374    3.8530 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274    3.6083    4.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6236    4.4217    4.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    3.5349    6.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    2.1576    6.6118 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -1.0451   -0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419   -1.2111   -0.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   -1.7245   -1.5242 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418   -2.8153   -2.2298 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1083   -4.1902   -1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548   -4.6181   -1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -5.9657   -1.4699 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024   -3.8507   -1.6077 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691   -2.8052   -3.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.3746   -4.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650   -3.3243   -4.5644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2836    0.6611    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671   -0.8180   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285    0.7785    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795    3.4077    2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    3.8716    6.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    4.2071    6.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059    1.5479    6.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752    2.0977    7.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443   -1.5210   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4149   -2.5924   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605   -4.1935   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814   -4.9462   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1805   -6.6051   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968   -6.2780   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330   -3.5528   -4.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  1  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
$$$$

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2023-09-05, 442👍, 0💬