Molecule FYI-1003304

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A

Molecule Summary:

ID: FYI-1003304
Names:
InChIKey: QYMUKVTUUSZHLV-UHFFFAOYSA-N
SMILES: Oc3cccc(c2ncc(c1ccccc1O)s2)c3O

Received at FYIcenter.com on: 2023-05-31

Molecule ID: FYI-1003304 Edit

Molecule Structure InChIKey: QYMUKVTUUSZHLV-UHFFFAOYSA-N

Molecule Structure SMILES String: Oc3cccc(c2ncc(c1ccccc1O)s2)c3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003304
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.8273    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2599    4.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1273    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273    3.5441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6502    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    6.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    7.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    4.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9036    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2959    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8652    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0424    2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6118    3.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2575    1.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124    7.6143    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
  7 13  2  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003304-3D
FYIcenter.com

 31 33  0     0  0  0  0  0  0999 V2000
    0.2989   -0.7792   -0.5369 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767    1.9573   -0.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820    2.1940   -0.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4117    1.3413   -0.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4825    0.7025    1.4320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929   -0.3637    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    0.0102    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973   -0.1627    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069   -0.0727    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898    0.6573   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974    0.7489    1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -1.6873    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939    0.9305   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478   -1.4440    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5247    0.3547   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0657   -1.9898   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9626   -0.9688   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0410    0.7425   -0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950   -1.6320   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916   -0.5387   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    1.3457    2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0553   -2.5007    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509   -2.3114    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4075   -3.0200   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9997   -1.2189   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6740    1.5845   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246   -2.6291   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6406   -0.6851   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5391    2.5149   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8855    2.8154   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2861    0.9445   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  2  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
$$$$

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2023-06-19, 3103👍, 0💬