Molecule FYI-1012396

A

Molecule Summary:

ID: FYI-1012396
Names:
InChIKey: QJDPYGNVLMDVRG-UHFFFAOYSA-N
SMILES: O=C(O)C3CSC(C2CSC(c1ccccc1O)=N2)=N3

Received at FYIcenter.com on: 2024-09-02

Molecule ID: FYI-1012396 Edit

Molecule Structure InChIKey: QJDPYGNVLMDVRG-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)C3CSC(C2CSC(c1ccccc1O)=N2)=N3

Download SDF Download SVG Structure in 2D SDF:

FYI-1012396
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
   11.5148    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3022    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3022    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0898    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8109    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8740    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817    1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817    2.5711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124    2.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    3.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    4.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    5.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    5.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    1.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659    0.8877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450    0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5740    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9435    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  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  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 18 17  1  0  0  0  0
 18  7  1  0  0  0  0
 19  6  1  0  0  0  0
 20 19  1  0  0  0  0
 20  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012396-3D
FYIcenter.com

 32 34  0  0  1  0  0  0  0  0999 V2000
    0.8431    0.5326   -1.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -0.2118   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066   -0.4911    0.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -0.8792   -0.6851 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8549   -1.3230   -2.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356   -3.0107   -2.0662 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624   -3.1529   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857   -4.5198    0.2596 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4574   -5.6275   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070   -6.5260   -1.1798 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787   -5.9349    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275   -6.5446    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   -5.7060    1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -6.1996    1.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558   -7.5358    1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136   -8.3855    0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524   -7.8963    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3671   -8.7831   -0.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667   -4.9157    0.8189 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279   -2.0473    0.2289 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -1.1362    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868   -0.1367   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917   -1.3557   -2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691   -0.7065   -2.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710   -4.3802    1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   -6.3162   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715   -5.2733   -1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -4.6573    1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1673   -5.5391    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7326   -7.9206    1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   -9.4306    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662   -9.6282   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
$$$$

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2024-09-28, 1360👍, 0💬