Molecule FYI-1008779

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Molecule Summary:

ID: FYI-1008779
Names:
InChIKey: DVBVURADALKRQB-UHFFFAOYSA-N
SMILES: CNc1ncccc1C(N)=O

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008779 Edit

Molecule Structure InChIKey: DVBVURADALKRQB-UHFFFAOYSA-N

Molecule Structure SMILES String: CNc1ncccc1C(N)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1008779
FYIcenter.com

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 O   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  9  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008779-3D
FYIcenter.com

 20 20  0     0  0  0  0  0  0999 V2000
   -2.4524    0.1466   -1.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371   -1.8759   -0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645   -0.3659    0.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936    0.1698    1.1740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960    0.4905   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246   -0.5448   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896    1.7934   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617    2.0179    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347    0.2658   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992    0.9143    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999   -3.0115    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903    2.6413   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272   -2.0168    0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628    3.0249    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773    1.0355    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544   -3.0256   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064   -3.9310   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -3.0291    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    0.2565    2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942    0.0071    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  2  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
$$$$

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2024-04-29, 2055👍, 0💬