Molecule FYI-1014286

A

Molecule Summary:

ID: FYI-1014286
Names:
InChIKey: NMEXUPZFEPLTCL-UHFFFAOYSA-N
SMILES: COC(=O)c2cccc(c1cccc(C(C=O)CO)c1)c2O

Received at FYIcenter.com on: 2025-03-23

Molecule ID: FYI-1014286 Edit

Molecule Structure InChIKey: NMEXUPZFEPLTCL-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c2cccc(c1cccc(C(C=O)CO)c1)c2O

Download SDF Download SVG Structure in 2D SDF:

FYI-1014286
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   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
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   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
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 O   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
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    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  2  0  0  0  0
  5  3  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  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  2  0  0  0  0
 20 10  1  0  0  0  0
 21  9  2  0  0  0  0
 21  5  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014286-3D
FYIcenter.com

 38 39  0  0  1  0  0  0  0  0999 V2000
    1.1767   -2.0367   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5024   -1.5680   -0.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3017   -1.5854   -1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519   -1.8735   -2.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6640   -1.0933   -1.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2929   -0.3276   -2.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793    0.1510   -2.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608   -0.1695   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -0.9604    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4978   -1.3263    1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3349   -2.5504    1.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0942   -2.8852    3.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1099   -2.0422    3.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3652   -0.8490    2.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5736    0.0122    3.1652 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5392    0.4727    4.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3935    0.2008    5.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8968   -0.7044    2.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0114   -0.9864    1.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5267   -0.4862    1.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3484   -1.3927   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821   -2.1318    0.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443   -2.0543    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -3.0553   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -1.3582   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7767   -0.1007   -3.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0644    0.7559   -2.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2833    0.1914   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6201   -3.2920    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9111   -3.8271    3.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182   -2.3454    4.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5369    0.9252    2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6745    1.1037    4.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0118   -1.6425    3.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7458   -0.0650    3.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4265   -1.7440    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7143    0.4676    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9587   -1.8151    1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  2  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-04-11, 923👍, 0💬