Molecule FYI-1008126

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A

Molecule Summary:

ID: FYI-1008126
Names:
InChIKey: JBOPQACSHPPKEP-UHFFFAOYSA-N
SMILES: CC(=O)Oc1c[nH]c2ccccc12

Received at FYIcenter.com on: 2024-04-17

Molecule ID: FYI-1008126 Edit

Molecule Structure InChIKey: JBOPQACSHPPKEP-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)Oc1c[nH]c2ccccc12

Download SDF Download SVG Structure in 2D SDF:

FYI-1008126
FYIcenter.com

 13 14  0  0  0  0  0  0  0  0999 V2000
    5.8531    4.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    4.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    2.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    4.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    4.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    2.6629    0.0000 C   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  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  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
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 13  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008126-3D
FYIcenter.com

 22 23  0     0  0  0  0  0  0999 V2000
    1.9527    0.5048   -0.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078   -0.9441    1.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629    2.0699    0.2446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -0.0166   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302    0.7812    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926    0.8380   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790    2.1142   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486   -1.3966   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8196    0.2659    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330   -1.9259   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002   -1.1056    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510   -0.4399    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536   -0.7451   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295    2.8673    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186    3.0495    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -2.0509   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6511    0.9037    0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985   -2.9892   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895   -1.5378    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425   -1.1639   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3930   -1.4806    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5556    0.1661   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
$$$$

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2024-07-15, 479👍, 0💬