Molecule FYI-1005580

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A

Molecule Summary:

ID: FYI-1005580
Names:
InChIKey: HQSDFJZZAVMGBD-UHFFFAOYSA-N
SMILES: COc2cc1c(C)cc(=O)oc1cc2Nc3ccccc3

Received at FYIcenter.com on: 2023-11-06

Molecule ID: FYI-1005580 Edit

Molecule Structure InChIKey: HQSDFJZZAVMGBD-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2cc1c(C)cc(=O)oc1cc2Nc3ccccc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005580
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    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  3  2  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  2  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  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  6  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 20  5  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005580-3D
FYIcenter.com

 36 38  0  0  0  0  0  0  0  0999 V2000
    1.1201    0.1941    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339    0.0633   -0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891    0.9148   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613    0.3480   -1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014    1.0668   -2.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262    0.5397   -2.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8926   -0.8736   -2.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1490    1.3619   -3.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7902    2.7611   -3.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5004    3.4679   -4.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6251    3.2215   -3.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428    2.3853   -2.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966    2.9708   -2.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316    2.2397   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    2.8762   -0.5865 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593    3.9519   -1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    4.0911   -2.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    5.1635   -2.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644    6.0911   -2.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992    5.9363   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481    4.8656   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326   -0.7434    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444    0.3515   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8562    0.9791    0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5851   -0.6791   -1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1870   -1.5100   -2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8352   -0.8848   -2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0661   -1.3517   -3.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0638    1.0347   -4.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013    4.0183   -2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685    2.9725    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398    3.3628   -3.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1388    5.2688   -4.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332    6.9301   -2.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510    6.6496   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587    4.7652    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  2  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
$$$$

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2023-11-13, 1632👍, 0💬