Molecule FYI-1002829

A

Molecule Summary:

ID: FYI-1002829
Names:
InChIKey: OAVSBGYWDGCDEV-UHFFFAOYSA-N
SMILES: CC34CCC2C1C=CC(C(=O)O)=CC1=CCC2C3CCC4=O

Received at FYIcenter.com on: 2023-04-23

Molecule ID: FYI-1002829 Edit

Molecule Structure InChIKey: OAVSBGYWDGCDEV-UHFFFAOYSA-N

Molecule Structure SMILES String: CC34CCC2C1C=CC(C(=O)O)=CC1=CCC2C3CCC4=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002829
FYIcenter.com

 22 25  0  0  0  0  0  0  0  0999 V2000
    9.7660    2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9581    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    1.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7158    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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  1  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
 15  5  1  0  0  0  0
 16 15  1  0  0  0  0
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 19 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002829-3D
FYIcenter.com

 44 47  0     1  0  0  0  0  0999 V2000
   -4.4602    1.4035    1.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8255    1.2204    0.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9383   -0.9232   -0.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710   -0.8613   -0.6142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4321    0.4863   -0.5690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2340   -0.8300   -0.0148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4184    0.4190   -0.4302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5557    1.7139   -0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245    1.6781   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812   -1.8059    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9708    0.3981    0.2819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4822   -2.1294   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343    0.4321    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688   -0.9730    1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6080    0.5152   -1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757   -0.9465    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994   -2.0725   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730    1.5650   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312   -0.9624    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063    1.4410   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8447    0.1678    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3054    0.0639    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053   -1.2097   -1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0860   -2.7215    0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4364   -2.1188   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.5063    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -2.3888   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740   -2.9577    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852   -1.0419    2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0821   -1.2521    1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1438    1.4702   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3464   -0.2688   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540    0.3915   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341   -3.0084   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453    2.5511   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169   -1.9280    0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073    2.3079   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8049    1.1909    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 22  1  0  0  0  0
  2 44  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 32  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  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
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
$$$$

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2023-05-31, 2656👍, 0💬