Molecule FYI-1007301

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A

Molecule Summary:

ID: FYI-1007301
Names:
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COc1cc(/C=C/C(=O)O)ccc1O

Received at FYIcenter.com on: 2024-02-15

Molecule ID: FYI-1007301 Edit

Molecule Structure InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1007301
FYIcenter.com

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    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  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  7  1  0  0  0  0
 10  9  2  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
 14  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007301-3D
FYIcenter.com

 24 24  0     0  0  0  0  0  0999 V2000
   -2.5939    1.6627   -0.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859   -0.6823    0.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4363    1.4715    0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5027   -0.7869   -0.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654   -0.6897   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252    0.5008   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305    0.4940   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -1.8663    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238   -0.6759   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280   -1.8595    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195   -0.6971   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    0.3919    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    2.4872    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    0.2496    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226    1.4256   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -2.7982    0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -2.7831    0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797   -1.6750   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150    1.3900    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668    2.8147    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5238    1.9520    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302    3.3694    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2948   -1.5819    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4164    1.4326    0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
$$$$

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2024-03-07, 1414👍, 0💬