Molecule FYI-1008837

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A

Molecule Summary:

ID: FYI-1008837
Names:
InChIKey: KIAGEDYOPMHRRB-UHFFFAOYSA-N
SMILES: CCOC(=O)c1cccnc1N

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

Molecule ID: FYI-1008837 Edit

Molecule Structure InChIKey: KIAGEDYOPMHRRB-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOC(=O)c1cccnc1N

Download SDF Download SVG Structure in 2D SDF:

FYI-1008837
FYIcenter.com

 12 12  0  0  0  0  0  0  0  0999 V2000
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   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
    1.2125    2.8000    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    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
  2  1  1  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  4  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
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008837-3D
FYIcenter.com

 22 22  0     0  0  0  0  0  0999 V2000
   -1.8869    0.3544    0.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917   -1.7148   -0.6252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681   -0.3178    0.2918 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3145   -2.1889    0.3670 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063   -0.0165   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102   -0.7983    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065    1.3461   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529   -0.0669    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378   -0.5639   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863    1.8778   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1466    1.0773    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238    1.0113    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    2.0175   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870   -0.3553   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -0.9263    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668    2.9365   -0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2005    0.7894    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9101    1.3884    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9893    1.9503   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409    1.3759    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328   -2.5050    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -2.7351    0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  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 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
$$$$

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2024-04-29, 121👍, 0💬