Molecule FYI-1013319

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Molecule Summary:

ID: FYI-1013319
Names:
InChIKey: IXWOAMDQLRLKIG-UHFFFAOYSA-N
SMILES: CC(C)(C)C1=CC(C(C)(C)C)C=CC1=O

Received at FYIcenter.com on: 2024-12-10

Molecule ID: FYI-1013319 Edit

Molecule Structure InChIKey: IXWOAMDQLRLKIG-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)C1=CC(C(C)(C)C)C=CC1=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1013319
FYIcenter.com

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   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
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   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
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    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
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013319-3D
FYIcenter.com

 37 37  0     1  0  0  0  0  0999 V2000
   -2.0455    1.9804    0.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -0.4927    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1123   -0.7658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2644   -0.8119   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -0.0481   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605   -0.6178   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378   -0.3202    1.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948   -1.9900   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808    0.2182   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    1.5883   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229    1.4173    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -0.6869    1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339   -2.2980   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356   -0.2450   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202    2.1941   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520   -0.0107   -1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -1.6652   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426    0.7301    1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003   -0.8295    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062   -0.7550    2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218   -2.1654   -1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513   -2.5915    0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -2.3973    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    0.2438   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997    1.2426    0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6963   -0.3097    0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078    2.2214   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125    0.3111    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582   -0.9535    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899   -1.3698    1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971   -2.7656    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   -2.4616   -1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655   -2.8617   -0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6861    0.7537   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727   -0.2006   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242   -0.8886   -0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    3.2662    0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  2  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
$$$$

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2024-12-18, 785👍, 0💬