Molecule FYI-1006194

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A

Molecule Summary:

ID: FYI-1006194
Names:
InChIKey: FUBFZDPVGFGAAA-UHFFFAOYSA-N
SMILES: COc1cc(CC(=O)OCCC(C)C)cc(OC)c1

Received at FYIcenter.com on: 2023-11-30

Molecule ID: FYI-1006194 Edit

Molecule Structure InChIKey: FUBFZDPVGFGAAA-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1cc(CC(=O)OCCC(C)C)cc(OC)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1006194
FYIcenter.com

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4250    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006194-3D
FYIcenter.com

 41 41  0  0  0  0  0  0  0  0999 V2000
    1.6541    3.5739    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317    2.8634    0.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501    2.0100    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356    1.7947    2.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581    0.8907    3.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389    0.6840    4.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403    0.1241    4.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253    0.6741    4.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -0.9783    5.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -0.8530    6.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193   -1.8267    6.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -1.7164    7.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -0.3229    7.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335   -2.7686    7.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    0.2097    2.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251    0.4068    1.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212   -0.2204    1.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8520   -1.2060    1.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937    1.3148    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325    4.1587   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585    4.2728    1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384    2.8901    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492    2.3205    2.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    1.6388    5.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    0.0278    5.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041    0.1813    6.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -1.0690    7.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270   -2.8488    6.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928   -1.6512    5.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157   -1.9095    8.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912   -0.0361    7.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829    0.4376    8.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413   -0.2903    8.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809   -2.6339    6.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582   -2.7024    8.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124   -3.7784    7.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0974   -0.4670    3.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5767   -1.7389    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1383   -1.9484    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3960   -0.7336    2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969    1.4818   -0.2790 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 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-10, 1854👍, 0💬