Molecule FYI-1005111

A

Molecule Summary:

ID: FYI-1005111
Names:
InChIKey: IHUNBGSDBOWDMA-AQFIFDHZSA-N
SMILES: COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C

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

Molecule ID: FYI-1005111 Edit

Molecule Structure InChIKey: IHUNBGSDBOWDMA-AQFIFDHZSA-N

Molecule Structure SMILES String: COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C

Download SDF Download SVG Structure in 2D SDF:

FYI-1005111
FYIcenter.com

 24 24  0  0  0  0  0  0  0  0999 V2000
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   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
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    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  6  1  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
 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
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 20 10  1  0  0  0  0
 21  4  1  0  0  0  0
 22  3  1  0  0  0  0
 23  2  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005111-3D
FYIcenter.com

 50 50  0     0  0  0  0  0  0999 V2000
   -6.8482   -0.1375   -1.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6267   -0.7398   -1.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7198   -0.0507    0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119   -0.9382    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583    0.2817    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9893   -1.0861   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6584    1.3564   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012   -0.0127   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9358    1.2086   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0665   -2.0991    1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7094    0.4410    0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7114   -2.3914   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790    2.6817   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    0.2147    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735    0.3653    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9510    0.1770   -0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    0.7627    2.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    0.1181    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    0.2006    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2921   -0.0681   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185   -0.0198    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    0.3957    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088   -0.3260   -0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0811   -0.3339   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4214    2.0383   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912   -2.6792    1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916   -2.7572    0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3091   -1.7973    1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    0.7674    1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1065   -2.5226    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5506   -2.4692   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0518   -3.2310   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970    2.5976   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6385    3.4328   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6805    3.0677    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149   -0.1070   -0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9283    1.2357   -0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9429   -0.4455    0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8741   -0.0198   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783    1.7437    2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240    0.0172    2.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    0.8507    2.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443   -0.1787   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4434    0.4902    1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -0.3577   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1428    0.4455    1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6515   -0.3089    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6799    1.3944    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2514   -0.6061   -1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6062   -0.7731   -1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 24  1  0  0  0  0
  2 50  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
$$$$

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2023-10-27, 1392👍, 0💬