Molecule FYI-1002834

A

Molecule Summary:

ID: FYI-1002834
Names:
InChIKey: XGGSQRQFHZEBIY-WJDWOHSUSA-N
SMILES: C/C(C(=O)O)=C/1C(=O)CC3C1(C)CCC2C(C)(C)C(=O)CCC23C

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

Molecule ID: FYI-1002834 Edit

Molecule Structure InChIKey: XGGSQRQFHZEBIY-WJDWOHSUSA-N

Molecule Structure SMILES String: C/C(C(=O)O)=C/1C(=O)CC3C1(C)CCC2C(C)(C)C(=O)CCC23C

Download SDF Download SVG Structure in 2D SDF:

FYI-1002834
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2516    8.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    7.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    6.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    5.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    4.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    4.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    5.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    5.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4703    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9113    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4071    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7386    1.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4475    3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315    2.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8878    6.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    8.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    9.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    7.7160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 17 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 21  8  1  0  0  0  0
 22  2  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002834-3D
FYIcenter.com

 52 54  0  0  1  0  0  0  0  0999 V2000
    0.9533   -0.3922    1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475   -0.4778    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824    0.4001    1.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527    1.4155    2.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5323   -0.0454    2.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172   -1.0236   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817   -1.9209   -0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807   -3.0404   -0.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717   -1.2655   -2.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4735   -0.0051   -2.0414 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7351   -0.3575   -1.1654 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7438   -1.4014   -1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092    0.9525   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    1.6290   -2.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    2.0260   -3.0436 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8341    3.0452   -4.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767    2.5188   -5.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    4.2544   -3.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    3.5465   -4.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    4.7355   -4.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906    2.4768   -4.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    1.4137   -3.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836    0.7945   -3.3575 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1700   -0.1683   -4.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    0.0271    2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503   -1.3595    1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215    0.2786    0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6881   -0.9243    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116   -1.0028   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502   -1.9589   -2.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    0.7099   -1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2915   -2.3622   -1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4966   -1.6053   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919   -1.0625   -2.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155    0.7703   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060    1.6632   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504    0.9980   -2.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4894    2.5132   -2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705    2.6179   -2.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5668    2.4535   -5.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461    3.1834   -6.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222    1.5447   -5.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7428    3.9618   -3.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188    4.7278   -2.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7238    5.0187   -4.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521    2.0437   -5.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4143    2.9647   -4.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057    0.6281   -4.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442    1.9024   -2.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528   -0.1389   -4.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814    0.0291   -5.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402   -1.2141   -4.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 2861👍, 0💬