Molecule FYI-1014505

A

Molecule Summary:

ID: FYI-1014505
Names:
InChIKey: QKPCMWRHMJLGDQ-UHFFFAOYSA-N
SMILES: COc2c(CCO)ccc3c(=O)cc(c1ccccc1O)oc23

Received at FYIcenter.com on: 2025-04-23

Molecule ID: FYI-1014505 Edit

Molecule Structure InChIKey: QKPCMWRHMJLGDQ-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2c(CCO)ccc3c(=O)cc(c1ccccc1O)oc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1014505
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.4870    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   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
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   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
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12  7  1  0  0  0  0
 13 12  2  0  0  0  0
 13  4  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23  8  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014505-3D
FYIcenter.com

 39 41  0     0  0  0  0  0  0999 V2000
    0.4321    0.2348   -0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045    2.0169    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0663    0.6449   -1.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1911   -3.7720    0.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5801    1.2374    1.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960    0.2594    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -0.2463    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261   -1.6037    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782    0.6880    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209    1.2415    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781   -1.1001    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4441   -2.0370    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -0.6699   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149   -2.5671    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374   -1.9992    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087   -0.0465   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6992    1.7460   -1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035    0.8779    0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692   -0.3956   -1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591    1.4531    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248    0.1797   -1.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554    2.7537    1.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3198    1.1040   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0862    2.0901    0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2038    0.7666    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007   -1.4473    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828   -3.0908    0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747   -2.6879    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658    2.2709   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5514    2.4298   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002   -1.1098   -2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    2.1749    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4166   -0.0911   -2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051    3.8154    0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289    2.4607    2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179    2.6038    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2972    1.5521   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3057    1.0060   -2.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    1.8882    2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 17  1  0  0  0  0
  3 38  1  0  0  0  0
  4 14  2  0  0  0  0
  5 18  1  0  0  0  0
  5 39  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 23  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
$$$$

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2025-05-12, 2498👍, 0💬