Molecule FYI-1002831

A

Molecule Summary:

ID: FYI-1002831
Names:
InChIKey: JRZZGZUMLBSRII-WLVBBTHZSA-N
SMILES: CC23CCC1/C(=C\\C=C(O)/C(=O)O)C(=O)CCC1C2CCC3=O

Received at FYIcenter.com on: 2023-04-23

Molecule ID: FYI-1002831 Edit

Molecule Structure InChIKey: JRZZGZUMLBSRII-WLVBBTHZSA-N

Molecule Structure SMILES String: CC23CCC1/C(=C\C=C(O)/C(=O)O)C(=O)CCC1C2CCC3=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002831
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.7171    7.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    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
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    7.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5332    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    8.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040    9.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    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
    6.0622    0.7000    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
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    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  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 16  5  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002831-3D
FYIcenter.com

 45 47  0  0  1  0  0  0  0  0999 V2000
    0.8143   -0.2772    1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -0.0465    0.6359 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2614    0.7885   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803    2.2688   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4395    2.7249    0.4758 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7445    3.1978   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6043    2.5794   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    1.3744   -1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690    0.1127   -1.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241   -0.9121   -2.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -0.3689   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    0.3326    0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9422   -1.7104   -0.7579 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3032    4.2184    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4885    5.3774    0.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5512    3.6926    2.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354    2.6017    2.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984    1.7434    1.5206 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1742    0.4713    1.8119 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1886   -0.6950    2.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482   -1.9711    1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646   -1.4184    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139   -1.9857   -0.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    0.6654    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536   -0.9306    1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427   -0.7693    0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845    0.5468   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984    0.5172   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449    2.5249    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487    2.8349   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047    3.5905    1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6355    2.9222   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    1.5647   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513   -0.8442   -2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -2.0506   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436    4.5374    2.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5648    3.2747    2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    3.0995    3.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0271    1.9727    3.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9311    1.3330    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714    0.6155    2.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255   -0.7487    3.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0950   -0.5609    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139   -2.3684    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857   -2.7311    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  2  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 1007👍, 0💬