Molecule FYI-1007274

A

Molecule Summary:

ID: FYI-1007274
Names:
InChIKey: GKTRDJMDXAVXQS-ZZXKWVIFSA-N
SMILES: CCOc2ccc(/C=C/C(=O)c1ccc(O)c(O)c1)cc2O

Received at FYIcenter.com on: 2024-02-13

Molecule ID: FYI-1007274 Edit

Molecule Structure InChIKey: GKTRDJMDXAVXQS-ZZXKWVIFSA-N

Molecule Structure SMILES String: CCOc2ccc(/C=C/C(=O)c1ccc(O)c(O)c1)cc2O

Download SDF Download SVG Structure in 2D SDF:

FYI-1007274
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
   14.5492    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  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  1  0  0  0  0
 16 14  2  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  7  2  0  0  0  0
 21  6  1  0  0  0  0
 22 21  2  0  0  0  0
 22  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007274-3D
FYIcenter.com

 38 39  0  0  0  0  0  0  0  0999 V2000
    2.6223   -1.4217    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862    0.0897    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647    0.6560   -1.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141    2.0162   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389    2.9002   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858    4.2779   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    4.8080   -1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971    6.2537   -1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776    7.0570   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    8.4965   -1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700    9.1525   -1.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682    9.1162   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596   10.4774    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735   11.0558    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928   10.2675    1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256   10.7611    2.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957    8.9263    1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5947    8.1502    1.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6856    8.3473    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    3.9254   -2.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765    2.5464   -2.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    1.6930   -3.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256   -1.8798    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589   -1.7037   -0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035   -1.8366   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    0.4430    0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462    0.3499    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793    2.5528    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053    4.9262    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    6.6483   -2.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    6.6762    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2618   11.0882   -0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   12.1075    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   11.7051    2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1074    8.7539    2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191    7.3045    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    4.3146   -3.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615    2.2097   -4.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  2  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  2  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
$$$$

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2024-04-14, 483👍, 0💬