Molecule FYI-1006972

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A

Molecule Summary:

ID: FYI-1006972
Names:
InChIKey: XUHLIQGRKRUKPH-ITZCMCNPSA-N
SMILES: C=CCS(=O)C[C@H](N)C(=O)O

Received at FYIcenter.com on: 2024-01-24

Molecule ID: FYI-1006972 Edit

Molecule Structure InChIKey: XUHLIQGRKRUKPH-ITZCMCNPSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1006972
FYIcenter.com

 11 10  0  0  1  0  0  0  0  0999 V2000
    6.0621    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    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
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006972-3D
FYIcenter.com

 22 21  0     1  0  0  0  0  0999 V2000
    0.8311    0.3413    0.1507 S   0  0  2  0  0  0  0  0  0  0  0  0
    1.1307    0.4302    1.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070    1.7367    0.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806    0.5380   -1.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042   -1.7127    0.2970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -1.0008   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -0.6141    0.4891 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1955   -0.5430   -0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309    0.5805   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4272    0.3009   -0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786   -0.0572   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018   -1.8919    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456   -1.2118   -1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038   -0.3902    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093   -0.7683   -1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -1.4887   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -1.9272   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282   -1.4368    0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3872    1.2515   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603    2.5223   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436    0.5952   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792   -0.9983    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
$$$$

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2024-01-31, 270👍, 0💬