Molecule FYI-1004178

A

Molecule Summary:

ID: FYI-1004178
Names:
InChIKey: HZZVJAQRINQKSD-PBFISZAISA-N
SMILES: O=C(O)[C@H]2/C(=C/CO)O[C@@H]1CC(=O)N12

Received at FYIcenter.com on: 2023-08-20

Molecule ID: FYI-1004178 Edit

Molecule Structure InChIKey: HZZVJAQRINQKSD-PBFISZAISA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1004178
FYIcenter.com

 14 15  0  0  1  0  0  0  0  0999 V2000
    1.8220    6.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994    4.6965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    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
    1.2125    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
    3.7038    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    5.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    6.5356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    4.4834    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  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 14 10  1  0  0  0  0
 14  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004178-3D
FYIcenter.com

 23 24  0     1  0  0  0  0  0999 V2000
   -0.5983    1.0573    0.9895 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283    1.1491   -1.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612   -2.9572   -0.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364   -2.3130    1.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9649    1.0938   -0.9074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    0.1365    0.1606 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386    1.0226    1.1708 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3967   -0.6647   -0.4520 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7014    2.1539    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240    1.1207   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    0.0274    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947   -2.0410    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912   -0.2406   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3048    0.4553    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073    0.7279    2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741   -0.6323   -1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197    2.4991    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    3.0051    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -1.0248   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790    1.2170    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923   -0.2673    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   -3.8691   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2432    0.4043   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  5 14  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
$$$$

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2023-08-25, 2165👍, 0💬