Molecule FYI-1014564

A

Molecule Summary:

ID: FYI-1014564
Names:
InChIKey: NXNQODZSILLNEG-UHFFFAOYSA-N
SMILES: OCC(O)COc2ccc(Cc1ccc(OCC(O)CCl)cc1)cc2

Received at FYIcenter.com on: 2025-04-29

Molecule ID: FYI-1014564 Edit

Molecule Structure InChIKey: NXNQODZSILLNEG-UHFFFAOYSA-N

Molecule Structure SMILES String: OCC(O)COc2ccc(Cc1ccc(OCC(O)CCl)cc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1014564
FYIcenter.com

 25 26  0  0  0  0  0  0  0  0999 V2000
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    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
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  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  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 12 11  2  0  0  0  0
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  1 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 20  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014564-3D
FYIcenter.com

 48 49  0     1  0  0  0  0  0999 V2000
    3.4630    3.5376   -0.0490 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6323   -0.4638   -0.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    0.1263    0.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820    2.2256   -1.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2593    2.9243   -1.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7423    3.8109    0.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -3.2461    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262   -2.5123   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758   -2.3438    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270   -1.9782    1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350   -2.3593   -1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901   -2.0873   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748   -1.7700    1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452   -1.1388   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7050    1.6745   -0.0842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8658    0.5699    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017   -0.6832    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365   -1.2914    0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445   -1.6727   -1.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1828    0.8722   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029   -1.2569   -0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877   -0.9397    1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561    2.1617   -0.1261 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9817    2.7990    0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743    3.0417    0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280   -3.9300    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -3.9100   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1624   -1.9700    2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6369    1.2736   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3903    0.1451    1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3396    1.1186   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4985    3.9659    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1430    2.5829   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    3.7092   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9042    4.5113    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  1  0  0  0  0
  4 46  1  0  0  0  0
  5 23  1  0  0  0  0
  5 47  1  0  0  0  0
  6 24  1  0  0  0  0
  6 48  1  0  0  0  0
  7  8  1  0  0  0  0
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  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 28  1  0  0  0  0
 11 19  2  0  0  0  0
 11 29  1  0  0  0  0
 12 21  1  0  0  0  0
 12 30  1  0  0  0  0
 13 22  2  0  0  0  0
 13 31  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
$$$$

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2025-05-12, 1220👍, 0💬