Molecule FYI-1003134

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A

Molecule Summary:

ID: FYI-1003134
Names:
InChIKey: MAHCPYIJPHPUIE-ZETCQYMHSA-M
SMILES: CC[C@@H](C(=O)[O-])C(=O)SCCNC(C)=O

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

Molecule ID: FYI-1003134 Edit

Molecule Structure InChIKey: MAHCPYIJPHPUIE-ZETCQYMHSA-M

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1003134
FYIcenter.com

 15 14  0  0  1  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003134-3D
FYIcenter.com

 29 28  0  0  1  0  0  0  0  0999 V2000
    4.9997    1.2153    2.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5346    0.7051    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959   -0.6844    0.4623 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6013   -1.7391    1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546   -1.8201    1.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5271   -2.3974    1.9990 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7290   -1.1142   -0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295   -0.3992   -1.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3984   -2.6475   -1.5291 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1605   -2.2051   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9865   -3.3799   -2.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4176   -3.1093   -2.0444 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0771   -2.5375   -3.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5590   -2.3681   -2.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5313   -2.2005   -4.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944    2.2573    2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0902    1.1686    2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    0.6291    2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    1.4160    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386    0.7101    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1872   -0.6080    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4954   -1.9592   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098   -1.3196   -2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6977   -3.6307   -3.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8358   -4.2662   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9078   -3.2754   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8760   -2.7045   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8192   -1.3120   -3.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0909   -2.9583   -3.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  1  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 1661👍, 0💬