Molecule FYI-1011318

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A

Molecule Summary:

ID: FYI-1011318
Names:
InChIKey: KDVYCTOWXSLNNI-UHFFFAOYSA-N
SMILES: CC(C)(C)c1ccc(C(=O)O)cc1

Received at FYIcenter.com on: 2024-08-01

Molecule ID: FYI-1011318 Edit

Molecule Structure InChIKey: KDVYCTOWXSLNNI-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)c1ccc(C(=O)O)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1011318
FYIcenter.com

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.7622    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3124    0.0000 O   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  2  1  0  0  0  0
  5  2  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
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011318-3D
FYIcenter.com

 27 27  0     0  0  0  0  0  0999 V2000
    3.6419    1.2052   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149   -1.0612    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265    0.0104   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889   -0.0049    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538   -0.7122    1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529   -0.7127   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    1.4301   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4254    1.1965    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451   -1.2336   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1822    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546   -0.0328    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089   -0.0474    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683   -0.2450    2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2487   -0.6774    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8685   -1.7696    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681   -1.7701   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2478   -0.6775   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665   -0.2459   -2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337    1.3814   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511    2.0007    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9502    2.0004   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805   -2.1653   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057    2.1665    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603   -2.1906   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829    2.1397    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    1.1844   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 27  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-14, 1950👍, 0💬