Molecule FYI-1011324

A

Molecule Summary:

ID: FYI-1011324
Names:
InChIKey: YICJOTKDUBHLJW-CPNJWEJPSA-N
SMILES: COc2ccc(/C(=C\\C(=O)c1ccc(C(C)(C)C)cc1)OO)cc2

Received at FYIcenter.com on: 2024-08-01

Molecule ID: FYI-1011324 Edit

Molecule Structure InChIKey: YICJOTKDUBHLJW-CPNJWEJPSA-N

Molecule Structure SMILES String: COc2ccc(/C(=C\C(=O)c1ccc(C(C)(C)C)cc1)OO)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1011324
FYIcenter.com

 24 25  0  0  0  0  0  0  0  0999 V2000
    9.6995   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4248    0.0000 C   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13 12  1  0  0  0  0
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 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011324-3D
FYIcenter.com

 46 47  0  0  0  0  0  0  0  0999 V2000
    1.0229   -0.4245   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0239    0.0195    1.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253   -0.2642    1.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551   -0.9724    1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009   -1.2184    2.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2323   -0.7542    3.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819   -1.1009    4.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3925   -0.3723    4.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6977    0.9611    4.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8471    1.6569    3.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0663    1.5209    4.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2203    0.7390    4.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4755    1.3391    4.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087    2.7254    4.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9574    3.4081    5.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1329    2.4130    5.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3046    4.4203    4.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8754    4.1690    6.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4334    3.4957    4.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1827    2.9052    4.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381   -2.3419    5.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054   -2.3228    6.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096   -0.0194    4.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    0.2168    3.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3535   -1.3543    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1657   -1.7870    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229   -0.7650    5.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1732   -0.3340    4.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3459    0.6870    4.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.8823    4.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9475    1.6662    6.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0659    2.9268    5.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4374    3.9206    3.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2351    4.9534    4.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5255    5.1801    3.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6383    3.4893    7.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1117    4.9543    6.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8283    4.6588    6.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2957    3.5355    4.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162   -2.6798    6.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363    0.3775    5.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935    0.7805    3.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  2  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
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 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-14, 910👍, 0💬