Molecule FYI-1005518

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A

Molecule Summary:

ID: FYI-1005518
Names:
InChIKey: SOBNMZWOQJHFCQ-UHFFFAOYSA-N
SMILES: O=c2[nH]c1ccccc1c2=Nc3ccccc3O

Received at FYIcenter.com on: 2023-11-01

Molecule ID: FYI-1005518 Edit

Molecule Structure InChIKey: SOBNMZWOQJHFCQ-UHFFFAOYSA-N

Molecule Structure SMILES String: O=c2[nH]c1ccccc1c2=Nc3ccccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005518
FYIcenter.com

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.9557    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    0.6458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4349    2.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9308    4.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5613    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.4292    0.0000 O   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  3  1  0  0  0  0
  5  4  2  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
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 10  2  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
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005518-3D
FYIcenter.com

 28 30  0     0  0  0  0  0  0999 V2000
    1.3391   -3.1451    0.5595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925   -1.4902   -1.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618   -1.2065   -0.1460 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953   -1.4189    0.3876 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467    0.2063   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533   -0.9204   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -0.1726    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494   -0.3466    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350   -1.9800    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970    1.5487   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7599    0.8879   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497   -0.5018   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    2.4686   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603    2.1270   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281    0.6746    1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203    0.3582   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987    1.5345    1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8946    1.3764    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -2.1642   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202    1.8220   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959    0.6433    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504    3.4929   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304    0.8011    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877    2.9285   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9582    0.2466   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049    2.3207    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289    2.0445    0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9867   -1.4431   -1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  2  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-09, 1198👍, 0💬