Molecule FYI-1007448

A

Molecule Summary:

ID: FYI-1007448
Names:
InChIKey: DKYWVDODHFEZIM-NSHDSACASA-N
SMILES: C[C@H](C(=O)O)c2cccc(C(=O)c1ccccc1)c2

Received at FYIcenter.com on: 2024-02-22

Molecule ID: FYI-1007448 Edit

Molecule Structure InChIKey: DKYWVDODHFEZIM-NSHDSACASA-N

Molecule Structure SMILES String: C[C@H](C(=O)O)c2cccc(C(=O)c1ccccc1)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1007448
FYIcenter.com

 19 20  0  0  1  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   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
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 11  1  0  0  0  0
 17  2  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007448-3D
FYIcenter.com

 33 34  0     1  0  0  0  0  0999 V2000
    4.1742   -2.4668   -0.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488    1.8068   -1.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   -2.1875    0.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360   -0.2051   -0.1915 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1594    0.6222    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489    0.4827   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350    1.2593   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700    1.5367    1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073    0.0376   -1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402    2.1717    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    2.3112    1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131    1.1128   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950   -1.7053    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    0.1384   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747   -0.6286    0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947   -0.0290   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9962   -1.5631    1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5163   -0.9635   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169   -1.7306    0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761    0.0429    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513   -0.2252   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054    1.6586    1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780   -0.3331   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    1.1068   -1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7559   -0.4730   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917    2.7794    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561    3.0232    2.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420   -0.5423    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509    0.5566   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639   -2.1609    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4669   -1.0943   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9344   -2.4582    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   -3.4222   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 33  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
$$$$

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2024-03-07, 1429👍, 0💬