Molecule FYI-1004210

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A

Molecule Summary:

ID: FYI-1004210
Names:
InChIKey: XPBPFWFPKXPOAQ-UHFFFAOYSA-N
SMILES: CCC(=O)Nc1cncc(C(=O)O)n1

Received at FYIcenter.com on: 2023-08-22

Molecule ID: FYI-1004210 Edit

Molecule Structure InChIKey: XPBPFWFPKXPOAQ-UHFFFAOYSA-N

Molecule Structure SMILES String: CCC(=O)Nc1cncc(C(=O)O)n1

Download SDF Download SVG Structure in 2D SDF:

FYI-1004210
FYIcenter.com

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    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  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  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 14  6  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004210-3D
FYIcenter.com

 23 23  0  0  0  0  0  0  0  0999 V2000
    5.1632    1.7910    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273    0.6287    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0939   -0.6816    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899   -0.7679    1.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116   -1.7190   -0.0106 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751   -3.0429   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504   -3.9995   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6521   -5.2978   -0.8815 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7122   -5.6191   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3193   -4.6798    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4574   -5.0272    1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9357   -6.1406    1.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8823   -3.9388    2.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159   -3.3825    0.7678 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    2.7187    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0528    1.9317    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016    1.6131    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208    0.8232   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267    0.5258    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727   -1.5072   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064   -3.7534   -1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523   -6.6488   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484   -3.1417    2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
$$$$

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2023-09-10, 645👍, 0💬