Molecule FYI-1006736

A

Molecule Summary:

ID: FYI-1006736
Names:
InChIKey: MIQPIUSUKVNLNT-UHFFFAOYSA-N
SMILES: Cc2ccc(C(=O)c1cc(O)c(O)c(N(=O)=O)c1)cc2

Received at FYIcenter.com on: 2024-01-12

Molecule ID: FYI-1006736 Edit

Molecule Structure InChIKey: MIQPIUSUKVNLNT-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc2ccc(C(=O)c1cc(O)c(O)c(N(=O)=O)c1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1006736
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   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
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    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    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  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 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  2  0  0  0  0
 18 14  2  0  0  0  0
 18  8  1  0  0  0  0
 19  5  1  0  0  0  0
 20 19  2  0  0  0  0
 20  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006736-3D
FYIcenter.com

 31 32  0     0  0  0  0  0  0999 V2000
    0.9774    0.7272    2.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    2.8978   -0.9622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1665    0.6166   -1.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562   -2.8526    0.5331 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3612   -1.7694   -0.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -1.8045    0.0313 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4428    0.5106    0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154    0.1659    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    0.4770    1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849   -0.6470    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914    1.6983    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4478   -0.6151    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544    1.7301   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4275   -0.4301   -0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333   -0.1152   -0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534    0.1490    1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9326    0.5733   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.4133   -1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5095   -0.1490    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635   -0.7497   -1.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765   -1.5551    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835    2.5978    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -0.1128   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446    0.3648    2.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -0.6291   -2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686   -0.1573    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4101   -1.2390   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4472   -1.4353   -2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    0.1675   -2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    2.7073   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072    1.5254   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 30  1  0  0  0  0
  3 17  1  0  0  0  0
  3 31  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 23  1  0  0  0  0
 16 19  2  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
$$$$

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2024-01-24, 1593👍, 0💬