Molecule FYI-1006683

A

Molecule Summary:

ID: FYI-1006683
Names:
InChIKey: XLKLLCICISEKDT-UHFFFAOYSA-N
SMILES: C=CC(C)(C)c4cc(O)c3oc2c(O)c1occc1cc2c(=O)c3c4O

Received at FYIcenter.com on: 2024-01-11

Molecule ID: FYI-1006683 Edit

Molecule Structure InChIKey: XLKLLCICISEKDT-UHFFFAOYSA-N

Molecule Structure SMILES String: C=CC(C)(C)c4cc(O)c3oc2c(O)c1occc1cc2c(=O)c3c4O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006683
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   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
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 O   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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   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
   10.9120    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   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  5  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  4  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 13  1  0  0  0  0
 17 13  1  0  0  0  0
 18  8  1  0  0  0  0
 19  2  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22  1  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 25 20  1  0  0  0  0
 26 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006683-3D
FYIcenter.com

 42 45  0     0  0  0  0  0  0999 V2000
   -0.8781    1.5409    0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041   -1.9304   -0.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5613    0.5065    0.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914    3.3977    0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0585   -2.4600   -0.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242    2.4727    0.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5594   -0.0088   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124    0.3592   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770   -0.2481   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224   -0.6234   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194    1.0965   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5581    1.1958   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8880   -0.6843   -1.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7594    1.7064   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742   -0.7682   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880   -1.2612   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146    2.0757    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438   -0.9078    1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915    0.6102    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7435   -1.6794   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539   -1.1715   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904    1.1306    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2329    0.2054    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3593   -1.7308   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4407   -2.1513    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2348   -0.6724    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4317    1.7585    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4413    1.8888   -0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    0.8466   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624   -1.6298   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137   -0.0205   -2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605   -0.8947   -1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961    2.5017    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836   -0.4622    2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786   -2.7510   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307   -2.5142   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6279   -2.7766   -0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6621   -2.6607    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6368   -2.6882    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    3.9273    0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3118   -0.5955    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3873    2.6092    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 36  1  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 17  1  0  0  0  0
  4 40  1  0  0  0  0
  5 16  2  0  0  0  0
  6 22  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 25  2  0  0  0  0
 18 34  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 24 26  2  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
$$$$

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2024-01-24, 2239👍, 0💬