Molecule FYI-1003767

A

Molecule Summary:

ID: FYI-1003767
Names:
InChIKey: LZVHUIKRCBFBJA-UHFFFAOYSA-N
SMILES: O=C(O)c3ccc(c2cc1ccccc1[nH]2)c(O)c3

Received at FYIcenter.com on: 2023-07-25

Molecule ID: FYI-1003767 Edit

Molecule Structure InChIKey: LZVHUIKRCBFBJA-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)c3ccc(c2cc1ccccc1[nH]2)c(O)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003767
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
   10.3780    4.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1654    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1654    7.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    1.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    1.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    3.5959    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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  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
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 10  1  0  0  0  0
 17  7  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 19  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003767-3D
FYIcenter.com

 30 32  0     0  0  0  0  0  0999 V2000
   -0.7602   -2.2475   -0.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3622    1.4054    0.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6314   -0.7271   -0.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645    0.8420   -0.6225 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -0.0140    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013    0.5960   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810   -0.4539    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    0.0227    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466   -0.8289    0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3785   -1.0912   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345    1.2164   -0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526   -0.9088    0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021    1.1930    0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7720   -1.0349   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304    0.1352    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954    1.2492    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2852    0.7487   -0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3950   -0.2974    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8832    0.1951    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    1.5528   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467   -1.6116    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9500    2.0308   -1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526   -1.7234    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474    2.0712    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403   -1.9062   -0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1673    2.1797    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1856    1.2091   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3785   -0.6440    0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -2.9046   -0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3425    1.4354    0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 29  1  0  0  0  0
  2 19  1  0  0  0  0
  2 30  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 18  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
$$$$

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2023-08-03, 492👍, 0💬