Molecule FYI-1004788

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A

Molecule Summary:

ID: FYI-1004788
Names:
InChIKey: HCZHHEIFKROPDY-UHFFFAOYSA-N
SMILES: O=C(O)c2cc(=O)c1ccccc1[nH]2

Received at FYIcenter.com on: 2023-09-25

Molecule ID: FYI-1004788 Edit

Molecule Structure InChIKey: HCZHHEIFKROPDY-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)c2cc(=O)c1ccccc1[nH]2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004788
FYIcenter.com

 14 15  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    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 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
    2.4249    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
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 11  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004788-3D
FYIcenter.com

 21 22  0     0  0  0  0  0  0999 V2000
    0.5072    2.8307    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940   -1.7554    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906    0.3883   -0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286   -1.0558    0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440   -0.7784    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    0.5573   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -0.0465    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789    1.6511    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904   -1.8077    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    1.2604   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    0.8573   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0543   -1.5089   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833   -0.1811   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727   -0.4115   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -2.0160    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942    2.0560   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738   -2.8477    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057    1.8844   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842   -2.3135   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460    0.0441   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0324   -2.0410    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
$$$$

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2023-10-11, 2273👍, 0💬