Molecule FYI-1002437

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A

Molecule Summary:

ID: FYI-1002437
Names:
InChIKey: QQJKRTQSVNKTLM-UHFFFAOYSA-N
SMILES: COC(=O)C2=Cc1ccccc1S2(=O)=O

Received at FYIcenter.com on: 2023-03-23

Molecule ID: FYI-1002437 Edit

Molecule Structure InChIKey: QQJKRTQSVNKTLM-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)C2=Cc1ccccc1S2(=O)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002437
FYIcenter.com

 15 16  0  0  0  0  0  0  0  0999 V2000
    7.9530    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    2.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    4.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   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
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    1.5035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020    0.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    1.2125    0.0000 O   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  2  0  0  0  0
  5  3  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
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 13  5  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002437-3D
FYIcenter.com

 23 24  0     0  0  0  0  0  0999 V2000
   -0.2800   -1.1259   -0.0004 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019   -1.7808   -1.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -1.7805    1.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680   -0.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    1.8549    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489   -0.5046   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244    0.8885   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666    0.4663   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0321    1.4278   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067   -1.2537    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218    1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3955    0.7300   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -0.5503    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186    0.8564    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963   -0.3593    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    2.4916   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907   -2.3369    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444    2.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -1.0917    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6684    1.3851    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9038   -1.3737    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8414    0.1589   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8404    0.1585    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
$$$$

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2023-04-05, 2111👍, 0💬