Molecule FYI-1008660

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Molecule Summary:

ID: FYI-1008660
Names:
InChIKey: YXTMFYBABGJSBY-UHFFFAOYSA-N
SMILES: O=C(O)Cc1nccs1

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

Molecule ID: FYI-1008660 Edit

Molecule Structure InChIKey: YXTMFYBABGJSBY-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)Cc1nccs1

Download SDF Download SVG Structure in 2D SDF:

FYI-1008660
FYIcenter.com

  9  9  0  0  0  0  0  0  0  0999 V2000
    5.8531    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.2527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.2911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  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  2  0  0  0  0
  9  8  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008660-3D
FYIcenter.com

 14 14  0     0  0  0  0  0  0999 V2000
    1.5574   -1.3802    0.4777 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2349   -0.2770   -0.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478    1.0359    0.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653    0.8608   -0.6092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413   -0.8270   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308   -0.3380   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512    0.0883    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351   -0.1372    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866    0.9743   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030   -1.8406   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291   -0.8220   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7382   -0.2733    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121    1.9013   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8750    0.3133    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
$$$$

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2024-06-03, 968👍, 0💬