Molecule FYI-1004171

A

Molecule Summary:

ID: FYI-1004171
Names:
InChIKey: GQDNQARAYQKEDE-FLDTYTCBSA-N
SMILES: C/C(/C=C/C=C(C)/C(O)C(C)C(=O)O)=C\\C(=O)O

Received at FYIcenter.com on: 2023-08-20

Molecule ID: FYI-1004171 Edit

Molecule Structure InChIKey: GQDNQARAYQKEDE-FLDTYTCBSA-N

Molecule Structure SMILES String: C/C(/C=C/C=C(C)/C(O)C(C)C(=O)O)=C\C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1004171
FYIcenter.com

 18 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    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
    4.8497    1.4000    0.0000 C   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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    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
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    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  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 15  3  1  0  0  0  0
 16  2  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004171-3D
FYIcenter.com

 36 35  0  0  1  0  0  0  0  0999 V2000
    1.1675   -0.3705    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650    0.0348   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893   -0.9786   -0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829   -1.9872   -1.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482   -3.0394   -2.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138   -4.0587   -2.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -4.2458   -2.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307   -5.1099   -3.7305 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4148   -4.5718   -5.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7431   -5.5716   -3.3242 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7575   -6.1386   -1.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2794   -6.6490   -4.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439   -7.5381   -3.9208 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252   -6.5144   -5.5693 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    1.2721    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2998    2.3767    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160    2.4181    1.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525    3.3732    1.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761   -1.4469    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3166    0.1341    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -0.1277    1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727   -0.8816   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983   -2.0110   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324   -2.9569   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394   -3.8156   -1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475   -5.3082   -2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569   -3.7975   -3.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015   -6.0065   -3.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5380   -3.6058   -4.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4493   -4.7357   -3.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592   -7.0553   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720   -5.4284   -1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792   -6.3954   -1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120   -5.7553   -5.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222    1.5244   -0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879    3.2054    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  2  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
$$$$

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2023-08-25, 1182👍, 0💬