Molecule FYI-1012742

Home > Molecule

A

Molecule Summary:

ID: FYI-1012742
Names:
InChIKey: RLMBQKRLEFWCDT-UHFFFAOYSA-N
SMILES: C#CC#CCCc1cccc(=O)o1

Received at FYIcenter.com on: 2024-10-16

Molecule ID: FYI-1012742 Edit

Molecule Structure InChIKey: RLMBQKRLEFWCDT-UHFFFAOYSA-N

Molecule Structure SMILES String: C#CC#CCCc1cccc(=O)o1

Download SDF Download SVG Structure in 2D SDF:

FYI-1012742
FYIcenter.com

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  3  2  3  0  0  0  0
  4  3  1  0  0  0  0
  5  4  3  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  1 12  1  0  0  0  0
 11  9  1  0  0  0  0
 10 12  2  0  0  0  0
 13 11  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012742-3D
FYIcenter.com

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.0850   -0.0480   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855   -0.0566   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -0.0674   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172   -0.0781   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6354   -0.0906    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1626   -1.5034   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6611   -1.5462   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3497   -2.2732    0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7832   -2.2274    0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4286   -1.4688   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6865   -0.6696   -1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2856    0.0230   -1.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3210   -0.7426   -1.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239   -0.0390   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9443    0.2805    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0223    0.6047   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8383   -1.8719   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7253   -2.1840    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8543   -2.8967    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3260   -2.8159    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5077   -1.4052   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-10-25, 1145👍, 0💬