Molecule FYI-1011424

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A

Molecule Summary:

ID: FYI-1011424
Names:
InChIKey: KGYZIBWAINCZSC-UHFFFAOYSA-N
SMILES: CCOc1ccc(C(=O)OCCO)cc1

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

Molecule ID: FYI-1011424 Edit

Molecule Structure InChIKey: KGYZIBWAINCZSC-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOc1ccc(C(=O)OCCO)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1011424
FYIcenter.com

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.2247    2.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939    2.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    1.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817    4.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    1.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846    3.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6628    5.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8227    4.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218    5.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7093    4.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    5.6045    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  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  1  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13  6  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011424-3D
FYIcenter.com

 29 29  0     0  0  0  0  0  0999 V2000
   -3.6822    0.0700   -0.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    0.1338    0.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2961    2.0802   -0.7558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798   -2.1540    0.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710   -0.7345   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530   -0.1937   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792    0.5855   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410   -1.7842   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    0.8560   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030   -1.5139   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911   -1.0165    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9432   -0.0133    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692    1.2636    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    1.3616    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6153    1.0591    0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    1.4339    0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115   -2.8198   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7472    1.8973   -0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089   -2.3355   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1654   -0.5880    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247   -0.5438   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099    1.5136    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952    2.0903   -0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6614    1.2827    0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557    1.9270    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2236    0.8042   -0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7072    0.2260    1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0252    1.9607    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7132    2.9542   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-14, 1049👍, 0💬