Molecule FYI-1008580

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A

Molecule Summary:

ID: FYI-1008580
Names:
InChIKey: NZZDEODTCXHCRS-UHFFFAOYSA-N
SMILES: COC(=O)c1cccnc1N

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

Molecule ID: FYI-1008580 Edit

Molecule Structure InChIKey: NZZDEODTCXHCRS-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c1cccnc1N

Download SDF Download SVG Structure in 2D SDF:

FYI-1008580
FYIcenter.com

 11 11  0  0  0  0  0  0  0  0999 V2000
    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  2  0  0  0  0
  5  3  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
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008580-3D
FYIcenter.com

 19 19  0     0  0  0  0  0  0999 V2000
   -2.1213    0.8580    0.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881   -1.2435   -0.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206   -0.6838    0.1724 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446   -2.2533    0.2281 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405    0.0781   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901   -0.9136    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847    1.3900   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872   -0.2008   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459    1.6662   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148    0.6035    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445    0.6993    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012    2.2172   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156    2.6807   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861    0.7656    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613   -2.4257    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616   -2.9569    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8398   -0.1429    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939    0.5543   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9937    1.6128    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  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
M  END
$$$$

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2024-06-03, 190👍, 0💬