Molecule FYI-1004423

A

Molecule Summary:

ID: FYI-1004423
Names:
InChIKey: KWOLFJPFCHCOCG-JGUCLWPXSA-N
SMILES: [2H]c1c([2H])c([2H])c(C(=O)C([2H])([2H])[2H])c([2H])c1[2H]

Received at FYIcenter.com on: 2023-09-05

Molecule ID: FYI-1004423 Edit

Molecule Structure InChIKey: KWOLFJPFCHCOCG-JGUCLWPXSA-N

Molecule Structure SMILES String: [2H]c1c([2H])c([2H])c(C(=O)C([2H])([2H])[2H])c([2H])c1[2H]

Download SDF Download SVG Structure in 2D SDF:

FYI-1004423
FYIcenter.com

 17 17  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 H   1  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    3.5000    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
    3.6373    3.5000    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
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.2876    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.7124    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 H   1  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  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16  4  1  0  0  0  0
 17  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004423-3D
FYIcenter.com

 17 17  0     0  0  0  0  0  0999 V2000
    2.3485   -1.1840    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862   -0.0392   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641    1.1949   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575   -1.2193   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391   -0.0956   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579    1.2490    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514   -1.1652    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    0.0689    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587    1.1904    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1755    2.1368   -0.0004 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.0258   -2.1928   -0.0003 H   1  0  0  0  0  0  0  0  0  0  0  0
   -2.2648    2.2096    0.0004 H   1  0  0  0  0  0  0  0  0  0  0  0
   -2.4308   -2.0839    0.0004 H   1  0  0  0  0  0  0  0  0  0  0  0
   -3.5867    0.1110    0.0008 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.3504    1.7712    0.9026 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.3509    1.7716   -0.9018 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.6235    0.9362    0.0005 H   1  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 1498👍, 0💬