Molecule FYI-1003871

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A

Molecule Summary:

ID: FYI-1003871
Names:
InChIKey: VDDDTWZBLIFPFE-UHFFFAOYSA-N
SMILES: CO[N+](=O)c1cnc(N)s1

Received at FYIcenter.com on: 2023-08-02

Molecule ID: FYI-1003871 Edit

Molecule Structure InChIKey: VDDDTWZBLIFPFE-UHFFFAOYSA-N

Molecule Structure SMILES String: CO[N+](=O)c1cnc(N)s1

Download SDF Download SVG Structure in 2D SDF:

FYI-1003871
FYIcenter.com

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.7603    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603    2.1544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248    1.8438    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4954    1.8448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953    3.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026    1.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3395    0.0000 C   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003871-3D
FYIcenter.com

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.9946    1.8904    1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015    2.0339    1.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    1.1426    0.3696 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4939    0.3615   -0.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4830    1.1585    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741    0.3727   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6382    0.5392   -0.2994 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8697    1.4470    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1073    1.8034    0.9962 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    2.1501    1.3294 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237    2.7207    1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675    0.9531    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6712    1.9418    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103   -0.3426   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8454    1.1620    0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224    2.2145    1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
$$$$

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2023-08-09, 1977👍, 0💬