Molecule FYI-1006731

A

Molecule Summary:

ID: FYI-1006731
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-1006731 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-1006731
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-1006731-3D
FYIcenter.com

 32 35  0  0  1  0  0  0  0  0999 V2000
    2.2272    0.3570    0.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653    0.0015    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    0.8160    0.0679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572    0.0882   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679    0.5841   -0.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990   -1.4370    0.0957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1945   -2.2575   -1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561   -1.7310   -2.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657   -2.5080   -3.3964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5942   -3.4721   -4.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809   -4.0049   -3.1400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7223   -4.5211   -1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400   -3.7236   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661   -1.9875    1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593   -1.9733    1.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094   -2.4366    2.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812   -2.9385    3.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045   -2.9900    3.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -2.5212    2.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438   -1.3040    0.1063 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0372    1.8161    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -0.6539   -2.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077   -2.0064   -3.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3438   -4.4517   -3.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -5.5994   -1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060   -4.1655   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323   -1.5859    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852   -2.3978    2.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9083   -3.2883    4.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4586   -3.3890    4.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297   -2.5760    2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -2.0675    0.0819 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, 3332👍, 0💬