Molecule FYI-1001026

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A

Molecule Summary:

ID: FYI-1001026
SMILES: COc1cc(ccc1O)CC(=O)C

Received at FYIcenter.com on: 2021-10-25

Molecule ID: FYI-1001026 Edit

Molecule Structure SMILES String: COc1cc(ccc1O)CC(=O)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1001026
FYIcenter.com

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    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
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   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
    7.2747    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001026-3D
FYIcenter.com

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.9798   -0.2031    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997   -0.1781    0.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0075    1.0503    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3324    2.2764    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    3.4938    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4386    3.4626    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240    2.2473    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085    1.0516    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789   -0.1422    0.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3283    4.8297    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    4.8676    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498    5.1431    0.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122    4.6025    2.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611   -1.2499    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623    0.2743   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913    0.2587    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    2.3026    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102    4.3888    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2093    2.2511    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0336    0.0296    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941    5.1180   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9443    5.6028    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965    4.3413    2.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278    3.7698    2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573    5.5008    2.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
$$$$

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2022-03-29, 2073👍, 0💬