Molecule FYI-1012893

A

Molecule Summary:

ID: FYI-1012893
Names:
InChIKey: PFTAWBLQPZVEMU-UKRRQHHQSA-N
SMILES: Oc3cc(O)c2C[C@@H](O)[C@@H](c1ccc(O)c(O)c1)Oc2c3

Received at FYIcenter.com on: 2024-10-23

Molecule ID: FYI-1012893 Edit

Molecule Structure InChIKey: PFTAWBLQPZVEMU-UKRRQHHQSA-N

Molecule Structure SMILES String: Oc3cc(O)c2C[C@@H](O)[C@@H](c1ccc(O)c(O)c1)Oc2c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1012893
FYIcenter.com

 21 23  0  0  1  0  0  0  0  0999 V2000
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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
  6  7  1  1  0  0  0
  8  7  2  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  2  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15  6  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17  4  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19  2  1  0  0  0  0
 20 18  1  0  0  0  0
 15 21  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012893-3D
FYIcenter.com

 35 37  0     1  0  0  0  0  0999 V2000
    0.4554    0.7571   -0.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198   -1.3181    1.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334   -2.1453   -0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    2.5776   -0.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1189   -0.8225   -1.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8048    0.9634    0.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0528   -1.6121    0.4327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3707   -0.3857   -0.3865 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4880   -1.9916    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596   -0.7696   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044    0.5129   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267   -0.0272   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534   -0.9121   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318    1.6361   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8188   -0.5931   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694    0.8683    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779    0.2096   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172    1.4831   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1571   -0.2628   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076    1.1987    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5014    0.6331    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -2.4707    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -0.6034   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007   -2.5079   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879   -2.6664    0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897    2.6282   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491   -1.2932   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -1.2961    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138    1.3149    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6594    0.0989   -0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622    1.8965    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3002   -2.0460   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661    3.3752   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6962   -1.4158   -2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521    1.5945    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  1  0  0  0  0
  4 33  1  0  0  0  0
  5 19  1  0  0  0  0
  5 34  1  0  0  0  0
  6 21  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
$$$$

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2024-11-05, 1816👍, 0💬