Molecule FYI-1008775

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A

Molecule Summary:

ID: FYI-1008775
Names:
InChIKey: HGPIZXJLSUAKDV-UHFFFAOYSA-N
SMILES: CC(C(=O)O)c1nccs1

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008775 Edit

Molecule Structure InChIKey: HGPIZXJLSUAKDV-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C(=O)O)c1nccs1

Download SDF Download SVG Structure in 2D SDF:

FYI-1008775
FYIcenter.com

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    1.3314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    1.3314    0.0000 S   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  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008775-3D
FYIcenter.com

 17 17  0     1  0  0  0  0  0999 V2000
   -1.6478   -0.5721    1.3615 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1093    0.1687    0.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493    1.6612   -0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575    0.2976   -1.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   -0.7148    0.2138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5587   -0.2867    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049   -1.7434   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065    0.5041    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9003    0.1428    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    0.5426   -0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334   -1.1658    1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699   -1.3135   -1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360   -2.6107   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258   -2.1016   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084    0.2329    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776    1.0227   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    0.9547    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
$$$$

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2024-04-29, 749👍, 0💬