Molecule FYI-1009401

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A

Molecule Summary:

ID: FYI-1009401
Names:
InChIKey: XKWMMIJLNIAFOG-UHFFFAOYSA-N
SMILES: OCC2=CC1N=CC=CC1S2

Received at FYIcenter.com on: 2024-05-09

Molecule ID: FYI-1009401 Edit

Molecule Structure InChIKey: XKWMMIJLNIAFOG-UHFFFAOYSA-N

Molecule Structure SMILES String: OCC2=CC1N=CC=CC1S2

Download SDF Download SVG Structure in 2D SDF:

FYI-1009401
FYIcenter.com

 11 12  0  0  0  0  0  0  0  0999 V2000
    6.7407    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
    4.3157    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.4652    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    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    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    1.5036    0.0000 S   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  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 11  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009401-3D
FYIcenter.com

 20 21  0  0  1  0  0  0  0  0999 V2000
    3.7250   -2.5052   -1.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783   -1.1895   -0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852   -0.1708   -1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894   -0.3281   -2.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160    0.9766   -3.0855 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3129    0.9348   -4.3819 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3445    2.1168   -4.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6252    3.3466   -4.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5897    3.1573   -3.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013    1.7636   -3.1906 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6080    1.5059   -1.5491 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866   -2.9888   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -1.1221    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980   -1.0112   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6700   -1.2716   -2.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3265    1.4300   -2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    2.2613   -5.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8912    4.3087   -4.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431    3.9679   -3.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151    1.3093   -3.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
$$$$

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