Molecule FYI-1001793

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Molecule Summary:

ID: FYI-1001793
SMILES: CCOc1ccc(OCC)c(C(=O)O)c1

Received at FYIcenter.com on: 2022-12-09

Molecule ID: FYI-1001793 Edit

Molecule Structure SMILES String: CCOc1ccc(OCC)c(C(=O)O)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1001793
FYIcenter.com

 29 29  0  0  0  0  0  0  0  0999 V2000
    5.4080    0.4222    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9482    0.8804    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903   -0.2625    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507   -0.0288    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    1.2771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827    1.5249    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832    0.4703    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181    0.7151    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265    2.0846   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546    2.1611   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107   -0.8491    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4607   -1.9763    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569   -1.7627    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026   -3.2435    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -1.0907   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008   -0.1766    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6009   -0.1771   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    1.2940    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    1.4797    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7555    1.4791   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718    2.1024   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447    2.5424    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380    2.5798    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378    2.5793   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6432    1.6663    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5661    3.2056   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6431    1.6658   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636   -3.9493    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -2.1048   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
  4 15  2  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001793-3D
FYIcenter.com

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.8987    0.4021   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904    0.5325   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864    1.2483    0.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266    1.5027    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1523    1.0440   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5121    1.3655   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0708    2.1743    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4007    2.5140    0.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    1.9825   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6673    2.4574   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2361    2.6781    1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6880    3.6494    2.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9502    4.0292    3.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9414    4.1282    2.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8766    2.3050    1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347   -0.1925   -1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220    1.3881   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -0.0754    0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470    1.0715   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242   -0.4732   -0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733    0.4292   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013    0.9711   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9369    2.3566   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2349    0.8868   -0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7025    3.5498   -0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3487    2.1254   -1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0226    2.0686    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258    3.7210    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319    2.6655    2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  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 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-01-06, 1611👍, 0💬