Molecule FYI-1002315

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A

Molecule Summary:

ID: FYI-1002315
Names:
InChIKey: BCBHDSLDGBIFIX-UHFFFAOYSA-M
SMILES: O=C([O-])c1ccc(C(=O)OCCO)cc1

Received at FYIcenter.com on: 2023-02-27

Molecule ID: FYI-1002315 Edit

Molecule Structure InChIKey: BCBHDSLDGBIFIX-UHFFFAOYSA-M

Molecule Structure SMILES String: O=C([O-])c1ccc(C(=O)OCCO)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1002315
FYIcenter.com

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.4966    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313    3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313    2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966    1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621    2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621    3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656    1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8277    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8277    5.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9932    3.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1589    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3245    3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4899    4.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7016    4.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002315-3D
FYIcenter.com

 24 24  0     0  0  0  0  0  0999 V2000
   -2.4957   -0.0308    0.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3595   -1.9192   -0.7282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528    2.2127   -0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    0.3577   -0.1422 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1123   -1.7966    0.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648    0.6391    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721   -0.7077    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381    1.5977   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147   -0.1371    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014    0.2396    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118   -1.0958    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    1.2096   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618    1.0436    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6538   -1.0660    0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280   -0.5468   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -1.4882    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970    2.6521   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1311    0.9167    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1802    0.7086   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6439   -2.1520    0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    1.9788   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7330   -0.8911    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3359   -1.5769    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8538   -2.7448   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  2  0  0  0  0
  4 15  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-03-17, 237👍, 0💬