Molecule FYI-1004610

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A

Molecule Summary:

ID: FYI-1004610
Names:
InChIKey: WQLWEOMARPMPFI-AATRIKPKSA-N
SMILES: COc2cc(O)cc(/C=C/c1c(O)cccc1O)c2

Received at FYIcenter.com on: 2023-09-14

Molecule ID: FYI-1004610 Edit

Molecule Structure InChIKey: WQLWEOMARPMPFI-AATRIKPKSA-N

Molecule Structure SMILES String: COc2cc(O)cc(/C=C/c1c(O)cccc1O)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004610
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.1268    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    0.6787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757    2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6001    2.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    4.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    4.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0491    4.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2736    4.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4736    4.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6981    4.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7226    6.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    6.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2980    6.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980    6.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4490    2.6726    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  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  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004610-3D
FYIcenter.com

 33 34  0  0  0  0  0  0  0  0999 V2000
    1.0541    0.4746    1.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.4746    1.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644    1.4761    0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940    2.4925    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284    3.4425   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142    4.4506   -1.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195    3.3998   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2113    2.3991    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6815    2.3032    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4959    3.3692    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9627    3.2516    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7058    3.0759   -1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1289    3.0065   -2.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0980    2.9840   -1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7741    3.0775    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0581    3.2612    1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    3.3462    1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    3.5412    2.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    1.4320    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   -0.3807    2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112    0.3515    0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806    1.3815    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128    2.5552    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537    4.3727   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483    4.1550   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983    1.3014    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1221    4.3882   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1702    3.1308   -2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6535    2.8497   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8593    3.0149    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5996    3.3420    2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5914    3.5786    3.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760    0.6348    1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  2  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 1524👍, 0💬