Molecule FYI-1005761

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A

Molecule Summary:

ID: FYI-1005761
Names:
InChIKey: JACRWUWPXAESPB-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(CO)C(=O)O

Received at FYIcenter.com on: 2023-11-11

Molecule ID: FYI-1005761 Edit

Molecule Structure InChIKey: JACRWUWPXAESPB-UHFFFAOYSA-N

Molecule Structure SMILES String: C1=CC=C(C=C1)C(CO)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005761
FYIcenter.com

 22 22  0     1  0  0  0  0  0999 V2000
    2.5369    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005761-3D
FYIcenter.com

 22 22  0     1  0  0  0  0  0999 V2000
    1.0189    2.6563   -0.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2480   -0.8684   -0.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -1.9362    0.6967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103    0.2175   -0.4227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3567    0.0511   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660    1.5302    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349   -0.5808   -1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505    0.5276    0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118   -0.9733    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067   -0.7362   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223    0.3720    1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005   -0.2599    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    0.2459   -1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358    1.6281   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5747    1.5864    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855   -0.9592   -2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818    1.0019    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125   -1.2291   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843    0.7374    2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683   -0.3825    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513    2.6032   -1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397   -1.6414    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
$$$$

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2023-11-18, 2531👍, 0💬