Molecule FYI-1004219

A

Molecule Summary:

ID: FYI-1004219
Names:
InChIKey: UOBNLIVSMSHGHB-KOXFPNTLSA-N
SMILES: O=C(O)[C@H]2/C(=C\\CO)O[C@@H]1C(=O)C(=O)N12

Received at FYIcenter.com on: 2023-08-23

Molecule ID: FYI-1004219 Edit

Molecule Structure InChIKey: UOBNLIVSMSHGHB-KOXFPNTLSA-N

Molecule Structure SMILES String: O=C(O)[C@H]2/C(=C\CO)O[C@@H]1C(=O)C(=O)N12

Download SDF Download SVG Structure in 2D SDF:

FYI-1004219
FYIcenter.com

 15 16  0  0  1  0  0  0  0  0999 V2000
    3.0344    4.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    2.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    0.1306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4178    1.5086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278    4.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1530    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  6  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  9  1  1  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 15 10  1  0  0  0  0
 15  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004219-3D
FYIcenter.com

 22 23  0  0  1  0  0  0  0  0999 V2000
    2.7599   -0.0421   -3.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399   -0.3435   -2.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607   -1.6380   -2.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862    0.6582   -1.2551 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3436    0.9773   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718    0.3511   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8811   -0.8092    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951   -0.8663    1.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    2.1617   -1.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653    2.8085   -1.9997 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9846    3.8796   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650    4.9775   -0.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178    2.8056   -0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159    2.6538    0.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012    1.9681   -1.6403 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335   -1.7468   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793    0.2976   -0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1844    0.7412   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4348   -0.7274    1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1652   -1.7460    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -0.1776    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    3.0948   -3.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4  2  1  0  0  0  0
  4 17  1  1  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  6  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-10, 1920👍, 0💬