Molecule FYI-1013075

A

Molecule Summary:

ID: FYI-1013075
Names:
InChIKey: VOOMWXYRDPTYFK-UHFFFAOYSA-N
SMILES: N=S(=O)(Cc1cccc(C(F)(F)F)c1)C3Nc2ccccc2S3

Received at FYIcenter.com on: 2024-11-12

Molecule ID: FYI-1013075 Edit

Molecule Structure InChIKey: VOOMWXYRDPTYFK-UHFFFAOYSA-N

Molecule Structure SMILES String: N=S(=O)(Cc1cccc(C(F)(F)F)c1)C3Nc2ccccc2S3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013075
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.7655    7.0959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    7.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    8.4959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    7.0959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    3.5959    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2281    4.8083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281    4.8083    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 N   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
    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
    2.1000    0.0000    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
    0.0000    1.2124    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
    9.1655    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    4.9959    0.0000 C   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  2  1  0  0  0  0
  5  2  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  2  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 16 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 14  1  0  0  0  0
 21  7  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013075-3D
FYIcenter.com

 36 38  0  0  1  0  0  0  0  0999 V2000
    1.2207    0.9930   -0.0213 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659    0.4326    0.1052 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.9003   -0.8811    0.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427    0.4279   -1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8077    0.0557   -1.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7770    0.9762   -2.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1304    0.6334   -2.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5364   -0.6351   -1.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5919   -1.5787   -1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0033   -2.9529   -0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3501   -3.1537   -0.7520 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6085   -3.1998    0.5462 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4654   -3.9475   -1.4917 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2307   -1.2287   -1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    1.6407    0.9883 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4488    1.9117    2.4332 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1711    3.0868    2.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106    3.4646    4.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2012    4.6669    4.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5026    5.5076    3.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1050    5.1622    1.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409    3.9611    1.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    3.2752    0.1722 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5877    0.2800   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775    1.4211   -2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7675   -0.2908   -2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927    1.9744   -2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8721    1.3561   -2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5974   -0.8848   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969   -1.9791   -0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7224    1.1702    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    1.1224    3.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641    2.8360    4.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5039    4.9589    5.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0438    6.4357    3.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3227    5.8100    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 24  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  2  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
  8  9  2  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
$$$$

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2024-11-23, 1154👍, 0💬