Molecule FYI-1003137

A

Molecule Summary:

ID: FYI-1003137
Names:
InChIKey: HJTRJAWUCGPTAE-JTQLQIEISA-M
SMILES: CCCCC[C@@H](C(=O)[O-])C(=O)SCCNC(C)=O

Received at FYIcenter.com on: 2023-05-13

Molecule ID: FYI-1003137 Edit

Molecule Structure InChIKey: HJTRJAWUCGPTAE-JTQLQIEISA-M

Molecule Structure SMILES String: CCCCC[C@@H](C(=O)[O-])C(=O)SCCNC(C)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003137
FYIcenter.com

 18 17  0  0  1  0  0  0  0  0999 V2000
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    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  9  2  0  0  0  0
  8 12  1  1  0  0  0
 13  7  2  0  0  0  0
 14  2  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003137-3D
FYIcenter.com

 38 37  0  0  1  0  0  0  0  0999 V2000
    0.8996    0.0296   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    0.0413   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.4114   -1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798    0.4090   -1.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0438    0.7327   -2.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5729    0.7457   -2.8551 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2593   -0.5798   -2.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6078   -1.6352   -2.7658 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4155   -0.4487   -2.0363 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0970    1.2019   -4.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.6228   -5.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8613    2.8062   -4.2247 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3186    2.4718   -3.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2366    1.3965   -3.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3252    1.0784   -2.8598 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5368    1.7151   -2.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5523    1.2196   -1.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8074    2.6116   -3.7056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   -0.2370    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5015   -0.7014   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960    1.0144   -0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900   -0.9489    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876    0.7554    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833    1.4038   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787   -0.3031   -2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338   -0.5735   -1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    1.1422   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6767    1.7185   -3.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    0.0124   -3.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8790    1.4546   -2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9992    2.2193   -2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8738    3.4123   -3.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6544    1.7256   -4.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7098    0.4548   -3.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1052    0.3978   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1335    0.4682   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9093    2.0643   -1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3906    0.7750   -2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 30  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
$$$$

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2023-06-12, 379👍, 0💬