Molecule FYI-1005511

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A

Molecule Summary:

ID: FYI-1005511
Names:
InChIKey: XHQFUPTZQYGGHC-UHFFFAOYSA-N
SMILES: O=c2[nH]c1ccccc1c2=Nc3ccccc3

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

Molecule ID: FYI-1005511 Edit

Molecule Structure InChIKey: XHQFUPTZQYGGHC-UHFFFAOYSA-N

Molecule Structure SMILES String: O=c2[nH]c1ccccc1c2=Nc3ccccc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005511
FYIcenter.com

 17 19  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
    1.2125    3.0292    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
    0.0000    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
    2.4249    0.9292    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  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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005511-3D
FYIcenter.com

 27 29  0     0  0  0  0  0  0999 V2000
    1.3235   -3.1794   -0.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460   -1.2901    0.3739 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906   -1.3693   -0.3109 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    0.2201    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453   -0.9495    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769   -0.1112   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657   -1.9867   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765    1.5684    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078   -0.5326    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457    1.0038   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    2.5387    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946    2.2453    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459   -0.7228    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236    0.4100   -0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1966    0.0271    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0743    1.1599   -1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108    0.9683   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -2.2384    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    1.8088    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    0.7953   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378    3.5714    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7805    3.0862    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -1.4529    1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    0.5570   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0816   -0.1221    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886    1.8867   -1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1073    1.5508   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-09, 2552👍, 0💬