Molecule FYI-1008785

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Molecule Summary:

ID: FYI-1008785
Names:
InChIKey: XMQBORRVUARKAD-UHFFFAOYSA-N
SMILES: C=CC(=O)Nc1nccc(SC)n1

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

Molecule ID: FYI-1008785 Edit

Molecule Structure InChIKey: XMQBORRVUARKAD-UHFFFAOYSA-N

Molecule Structure SMILES String: C=CC(=O)Nc1nccc(SC)n1

Download SDF Download SVG Structure in 2D SDF:

FYI-1008785
FYIcenter.com

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 N   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  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  2  0  0  0  0
 13  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008785-3D
FYIcenter.com

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.2381   -0.3943    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342   -0.0691    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1408    0.0601    1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104   -0.2767    2.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952    0.6106    1.4338 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721    0.8667    2.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2634    1.6147    2.3412 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9862    1.9351    3.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6764    1.5142    4.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5657    0.7128    4.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0737    0.0645    6.3920 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597   -0.9628    5.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146    0.3908    3.7453 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759   -0.5050   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126   -0.5598    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528    0.0921   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    0.9598    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8496    2.5689    3.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    1.7962    5.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389   -1.4520    6.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9770   -1.7401    5.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765   -0.3508    5.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
$$$$

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2024-04-29, 1579👍, 0💬