Molecule FYI-1013813

Home > Molecule

A

Molecule Summary:

ID: FYI-1013813
Names:
InChIKey: YAUZWMLHLWHCLG-UHFFFAOYSA-N
SMILES: O=C(O)C2C3CC1C(OC(=O)C12)C3Br

Received at FYIcenter.com on: 2025-01-28

Molecule ID: FYI-1013813 Edit

Molecule Structure InChIKey: YAUZWMLHLWHCLG-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)C2C3CC1C(OC(=O)C12)C3Br

Download SDF Download SVG Structure in 2D SDF:

FYI-1013813
FYIcenter.com

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    3.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4414    4.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894    3.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739    2.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685    3.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956    4.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126    1.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051    1.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2221    5.1491    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2280    4.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974    3.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6181    5.5654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  3  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013813-3D
FYIcenter.com

 23 25  0  0  1  0  0  0  0  0999 V2000
    2.2750    1.0903   -0.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404   -0.0318    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438   -0.3810    1.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1809   -1.1573   -0.2046 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2130   -0.7526   -1.2934 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3689   -0.8557   -2.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822   -2.3027   -2.3228 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3040   -3.0364   -2.0823 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9775   -4.0362   -1.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   -3.6070   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112   -4.1449    0.6481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263   -2.3033   -0.9010 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2134   -1.8964   -1.5691 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3308   -2.3371   -0.0647 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4392   -1.2858    1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818   -1.4561    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807    0.2223   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -0.7210   -3.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074   -0.1820   -2.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269   -2.7769   -3.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7022   -3.5000   -2.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360   -2.2437   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9005   -1.5881   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-02-16, 780👍, 0💬