Molecule FYI-1005106

A

Molecule Summary:

ID: FYI-1005106
Names:
InChIKey: XHSDUVBUZOUAOQ-WJQMYRPNSA-N
SMILES: CC4=C[C@H](O/C=C\\2C(=O)O[C@@H]3c1ccccc1C[C@H]23)OC4=O

Received at FYIcenter.com on: 2023-10-13

Molecule ID: FYI-1005106 Edit

Molecule Structure InChIKey: XHSDUVBUZOUAOQ-WJQMYRPNSA-N

Molecule Structure SMILES String: CC4=C[C@H](O/C=C\2C(=O)O[C@@H]3c1ccccc1C[C@H]23)OC4=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005106
FYIcenter.com

 22 25  0  0  1  0  0  0  0  0999 V2000
    8.9075    6.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6285    7.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4822    8.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6148    9.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8938    8.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0401    7.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917    6.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3917    5.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7611    5.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4611    4.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5243    3.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8154    1.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    3.6624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    2.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    1.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    0.0000    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  1  0  0  0
  9  8  1  0  0  0  0
  9  1  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  1  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005106-3D
FYIcenter.com

 36 39  0     1  0  0  0  0  0999 V2000
   -2.2492    2.1957   -0.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053   -0.3562    0.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062    3.1530    1.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804    0.8486    0.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255    0.8874   -1.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374    0.2801   -1.0537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3092    0.9528   -1.1853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1880   -1.2264   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345   -0.0269   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950   -1.2537   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549    1.0409    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600    2.2528    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569    0.1593   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657   -2.3211    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.7449    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2375   -0.9083    0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963   -2.1401    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466   -0.1393    1.0491 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6810   -1.3414    0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6955   -1.1015    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733    0.3029   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696   -2.0033   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166    0.4581   -1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908    1.1192   -2.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4952   -1.6947   -0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -1.7590   -1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0569    1.1081   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750   -3.2769    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318    1.3743    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2746   -0.7869    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1431   -2.9613    1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025    0.1767    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907   -2.2919    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6659   -3.0055   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507   -1.6134   -0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423   -2.0985   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  2  0  0  0  0
  4 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  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
M  END
$$$$

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2023-10-27, 1184👍, 0💬