Molecule FYI-1005390

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Molecule Summary:

ID: FYI-1005390
Names:
InChIKey: PDZLEZUTUIHTMI-UHFFFAOYSA-O
SMILES: Nc1cc([N+](=O)O)ccc1O

Received at FYIcenter.com on: 2023-10-27

Molecule ID: FYI-1005390 Edit

Molecule Structure InChIKey: PDZLEZUTUIHTMI-UHFFFAOYSA-O

Molecule Structure SMILES String: Nc1cc([N+](=O)O)ccc1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005390
FYIcenter.com

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4250    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    0.7001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2128    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005390-3D
FYIcenter.com

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.7363   -1.4559    0.1848 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289   -0.7598    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855   -1.4498    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915   -0.7380   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1620   -1.4407   -0.0511 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1137   -0.9115   -0.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242   -2.6857    0.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    0.6639   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811    1.3589   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137    0.6443    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190    1.2982    0.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778   -2.3558   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266   -0.8528   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705   -2.5353    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5164   -2.7798    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282    1.2153   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911    2.4443   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495    2.2543    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
$$$$

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2023-11-02, 2489👍, 0💬