Molecule FYI-1004778

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A

Molecule Summary:

ID: FYI-1004778
Names:
InChIKey: FSDMHIHOCPMXSL-UHFFFAOYSA-N
SMILES: CC(=O)C2CN=C(c1ccccc1)C2

Received at FYIcenter.com on: 2023-09-24

Molecule ID: FYI-1004778 Edit

Molecule Structure InChIKey: FSDMHIHOCPMXSL-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)C2CN=C(c1ccccc1)C2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004778
FYIcenter.com

 14 15  0  0  0  0  0  0  0  0999 V2000
    6.4719    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    7.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    6.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    4.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    5.0494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1326    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  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004778-3D
FYIcenter.com

 27 28  0     1  0  0  0  0  0999 V2000
    2.7498   -0.0238   -1.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -1.6210    0.1608 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790   -0.1156    0.7581 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0500    0.5544    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203   -1.5820    0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1094   -0.4525    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013    0.4414   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -0.1164    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466    1.5991   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970    1.1532    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579   -1.0692   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1321    1.4694    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930   -0.7530   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800    0.5162   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911    0.0188    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673    1.5389    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487    0.6225    2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546   -2.1068   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987   -2.1073    1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334    2.4230    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8124    1.2807    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901    1.9441   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738    1.9196    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046   -2.0651   -0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125    2.4567    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536   -1.4950   -1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0196    0.7621   -0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-11, 1023👍, 0💬