Molecule FYI-1013977

A

Molecule Summary:

ID: FYI-1013977
Names:
InChIKey: DEMWILYLDQDCCF-XBXARRHUSA-N
SMILES: CS(=O)(=O)/C=C/CNC(=O)c2cc(c1ccccc1O)[nH]n2

Received at FYIcenter.com on: 2025-02-14

Molecule ID: FYI-1013977 Edit

Molecule Structure InChIKey: DEMWILYLDQDCCF-XBXARRHUSA-N

Molecule Structure SMILES String: CS(=O)(=O)/C=C/CNC(=O)c2cc(c1ccccc1O)[nH]n2

Download SDF Download SVG Structure in 2D SDF:

FYI-1013977
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
   14.8798    2.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6674    2.7362    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3674    3.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9674    1.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4549    3.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2424    2.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    3.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.7362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051    3.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051    4.8362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    2.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    1.0528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    1.3439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    3.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    0.0000    0.0000 O   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
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  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
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  9  8  1  0  0  0  0
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 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 21 16  2  0  0  0  0
 22 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013977-3D
FYIcenter.com

 37 38  0  0  0  0  0  0  0  0999 V2000
    5.3014   -0.2853   -3.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558   -1.5304   -5.1608 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142   -1.6889   -5.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5087   -1.1886   -6.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6362   -2.9411   -4.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9761   -3.7621   -3.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5254   -4.9984   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9391   -4.8745   -2.8197 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4583   -4.2951   -1.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7660   -3.8236   -0.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9265   -4.2829   -1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7270   -3.8086   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0399   -4.0224   -0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3116   -3.7948   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2987   -3.2852    1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4838   -3.0952    1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7081   -3.4074    1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7513   -3.9009   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5632   -4.0905   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6329   -4.5818   -2.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9489   -4.5708   -2.1958 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6907   -4.7466   -2.6484 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    0.6624   -4.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3894   -0.1985   -3.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9007   -0.5575   -2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6563   -3.1155   -4.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422   -3.5407   -3.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3414   -5.8713   -3.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290   -5.1614   -2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6153   -5.2326   -3.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3618   -3.3902    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3607   -3.0356    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4451   -2.7090    2.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6276   -3.2674    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7168   -4.1376   -0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5717   -4.6977   -2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7343   -4.8534   -2.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  2  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
$$$$

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2025-03-12, 1327👍, 0💬