Molecule FYI-1002915

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A

Molecule Summary:

ID: FYI-1002915
Names:
InChIKey: OSMUSGBERYXRFZ-MHWRWJLKSA-N
SMILES: Oc1ccccc1c2nnc(S)n2/N=C/c3ccccc3

Received at FYIcenter.com on: 2023-04-26

Molecule ID: FYI-1002915 Edit

Molecule Structure InChIKey: OSMUSGBERYXRFZ-MHWRWJLKSA-N

Molecule Structure SMILES String: Oc1ccccc1c2nnc(S)n2/N=C/c3ccccc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002915
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.6323    0.8612    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    4.4835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    4.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1682    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8367    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    5.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874    7.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188    7.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    6.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7907    6.9311    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
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  2  1  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
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  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 15  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002915-3D
FYIcenter.com

 33 35  0     0  0  0  0  0  0999 V2000
    1.1479    4.2619   -0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733   -1.3882   -1.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668    1.5220    0.1939 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2183    0.9900   -0.0499 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741    2.3505   -0.1345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381    1.3817    0.4545 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072    0.5381    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878   -0.8875    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823   -1.7980   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804   -1.3265    1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331    2.7100    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694   -3.1477   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675   -2.6762    1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620   -3.5869    0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    0.3402   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558    0.6220   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219   -0.4858   -1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387    0.8984    0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.7535   -1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035    0.6307    0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0275   -0.1952   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520   -0.6319    2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787    2.9467   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926   -3.8682   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959   -3.0183    2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184   -4.6377    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470    0.1754   -1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572   -0.9287   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789    1.5448    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7727   -1.3968   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9805    1.0650    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0901   -0.4037    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -2.1569   -2.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  9  1  0  0  0  0
  2 33  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
$$$$

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2023-05-09, 1517👍, 0💬