Molecule FYI-1006401

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Molecule Summary:

ID: FYI-1006401
Names:
InChIKey: KYCVJLKPDZJSFT-UHFFFAOYSA-N
SMILES: CC(=O)Cc1cc(O)c(C)cc1C(=O)O

Received at FYIcenter.com on: 2023-12-14

Molecule ID: FYI-1006401 Edit

Molecule Structure InChIKey: KYCVJLKPDZJSFT-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)Cc1cc(O)c(C)cc1C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006401
FYIcenter.com

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6311    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654    4.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8207    4.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  1 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006401-3D
FYIcenter.com

 27 27  0  0  0  0  0  0  0  0999 V2000
    1.0118    1.0785   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    0.4559   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885   -0.1494   -1.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670    0.5106    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    0.5079    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029   -0.7469    0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762   -0.8479    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574   -2.0805    0.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4639    0.2910    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9445    0.2111    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8377    1.5510    0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498    1.6750    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145    3.0271    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    3.2139    0.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5895    4.0362    1.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5212    0.9229   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    2.1516    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089    0.6067    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -0.3757    1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    1.3647    1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7033   -1.6485    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578   -2.7540    0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3081   -0.8200    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4814    0.7161    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1966    0.6891   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4542    2.4283    0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4515    3.7873    1.6437 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  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$

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