Molecule FYI-1004506

A

Molecule Summary:

ID: FYI-1004506
Names:
InChIKey: ZIUSSTSXXLLKKK-KOBPDPAPSA-N
SMILES: COc2cc(/C=C/C(=O)/C=C(O)/C=C/c1ccc(O)c(OC)c1)ccc2O

Received at FYIcenter.com on: 2023-09-11

Molecule ID: FYI-1004506 Edit

Molecule Structure InChIKey: ZIUSSTSXXLLKKK-KOBPDPAPSA-N

Molecule Structure SMILES String: COc2cc(/C=C/C(=O)/C=C(O)/C=C/c1ccc(O)c(OC)c1)ccc2O

Download SDF Download SVG Structure in 2D SDF:

FYI-1004506
FYIcenter.com

 27 28  0  0  0  0  0  0  0  0999 V2000
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    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
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   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
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   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
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    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
    0.0000    2.1000    0.0000 O   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
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    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
   13.3368    2.8000    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
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    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  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  2  0  0  0  0
 23 15  1  0  0  0  0
 24  5  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26  3  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004506-3D
FYIcenter.com

 47 48  0     0  0  0  0  0  0999 V2000
    6.4302    2.6747   -0.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2769   -0.3553    0.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7314    1.2783    0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0221    2.3938    0.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785   -2.8909   -0.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884   -2.6458   -0.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1525   -0.7287    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6948   -0.0438   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1863    0.6439   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3924    1.3251    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9324   -0.6158   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0580    0.2033    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2910   -1.4393    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516    1.3245   -0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5478    0.6241    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9305    1.5832   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4972   -0.7580    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780   -1.4485   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6773    2.1437   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054   -0.9093   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656   -0.8709   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416   -0.4862   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -1.5344   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161   -1.4546   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -0.8361   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058    3.3164   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6696   -0.4933    1.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    1.1605   -0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0404   -1.6904    0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675   -2.5159    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6010    1.8021   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3938   -1.3098    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886   -2.5118   -0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5726    3.2175   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7106   -1.9581   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769    0.1906    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880    0.5428    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561    0.2329    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5822    2.2258    0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    2.9827   -1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4198    4.3865   -0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4524    3.2126    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8097    1.8390    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6868    0.4800    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9910   -1.1730    2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6773   -0.9171    1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134   -3.2876   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 15  1  0  0  0  0
  3 39  1  0  0  0  0
  4 16  1  0  0  0  0
  4 43  1  0  0  0  0
  5 23  1  0  0  0  0
  5 47  1  0  0  0  0
  6 24  2  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 30  1  0  0  0  0
 14 19  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 38  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
$$$$

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2023-09-16, 1457👍, 0💬