Molecule FYI-1003133

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A

Molecule Summary:

ID: FYI-1003133
Names:
InChIKey: PQTXALZAJCGJMB-YFKPBYRVSA-M
SMILES: CC(=O)NCCSC(=O)[C@@H](C)C(=O)[O-]

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

Molecule ID: FYI-1003133 Edit

Molecule Structure InChIKey: PQTXALZAJCGJMB-YFKPBYRVSA-M

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1003133
FYIcenter.com

 14 13  0  0  1  0  0  0  0  0999 V2000
   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
    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
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   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  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   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
    9.6995    0.0000    0.0000 O   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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003133-3D
FYIcenter.com

 26 25  0  0  1  0  0  0  0  0999 V2000
    1.0113    0.6289    1.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    0.5235    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493   -0.0984    2.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534    1.1579    0.6108 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045    1.1656    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2644    2.3580    1.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0769    2.2438    1.4776 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    3.7436    2.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887    4.7550    2.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7288    3.6882    3.1466 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3495    5.0665    3.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4709    3.1005    4.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3379    3.3141    5.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4520    2.4650    5.0066 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4703    0.1370    2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586    0.1323    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    1.6786    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.6947   -0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563    1.1853   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0367    0.2230    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8783    2.3700    2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    3.2903    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4548    3.0660    2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6657    5.7560    3.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6092    5.5057    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2655    5.0052    3.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  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 12  1  0  0  0  0
 10 23  1  6  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
$$$$

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2023-06-12, 3320👍, 0💬