Molecule FYI-1006730

A

Molecule Summary:

ID: FYI-1006730
Names:
InChIKey: WBRFFCOFWKCXFD-YWPYICTPSA-N
SMILES: O=C4NC(=O)[C@](C2=C[C@H]1O[C@H]1C=C2)(c3ccccc3)N4

Received at FYIcenter.com on: 2024-01-12

Molecule ID: FYI-1006730 Edit

Molecule Structure InChIKey: WBRFFCOFWKCXFD-YWPYICTPSA-N

Molecule Structure SMILES String: O=C4NC(=O)[C@](C2=C[C@H]1O[C@H]1C=C2)(c3ccccc3)N4

Download SDF Download SVG Structure in 2D SDF:

FYI-1006730
FYIcenter.com

 20 23  0  0  1  0  0  0  0  0999 V2000
    7.0284    7.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7974    6.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989    7.3330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477    6.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    6.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584    5.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803    3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158    2.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9376    1.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3594    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240    1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885    2.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    3.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389    4.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    6.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453    6.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741    3.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289    3.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6488    5.3412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  1  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
 20  6  1  0  0  0  0
 20  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006730-3D
FYIcenter.com

 32 35  0  0  1  0  0  0  0  0999 V2000
    2.2346    0.3349    0.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -0.0189    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    0.8022    0.0485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502    0.0812   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610    0.5801   -0.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006   -1.4482    0.0862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1927   -2.2699   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451   -1.7409   -2.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603   -2.5151   -3.4099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5997   -3.4918   -4.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942   -4.0095   -3.1464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7405   -4.5293   -1.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494   -3.7350   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775   -1.9934    1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721   -1.9749    1.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348   -2.4291    2.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152   -2.9256    3.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -2.9827    3.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -2.5238    2.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -1.3186    0.1007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510    1.8045   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722   -0.6647   -2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937   -2.0047   -3.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635   -4.4436   -3.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928   -5.6080   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168   -4.1798   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4393   -1.5912    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4104   -2.3865    2.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500   -3.2667    4.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983   -3.3778    4.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093   -2.5836    2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988   -2.0853    0.0685 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 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6 14  1  1  0  0  0
  6 20  1  0  0  0  0
  6  7  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 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  6  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
$$$$

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2024-01-24, 2350👍, 0💬