Molecule FYI-1003034

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A

Molecule Summary:

ID: FYI-1003034
Names:
InChIKey: QOPWSTUCKAKOLE-ONEGZZNKSA-N
SMILES: CN(C)c1nc(/C=C/C(CN)C(=O)O)cs1

Received at FYIcenter.com on: 2023-05-08

Molecule ID: FYI-1003034 Edit

Molecule Structure InChIKey: QOPWSTUCKAKOLE-ONEGZZNKSA-N

Molecule Structure SMILES String: CN(C)c1nc(/C=C/C(CN)C(=O)O)cs1

Download SDF Download SVG Structure in 2D SDF:

FYI-1003034
FYIcenter.com

 16 16  0  0  0  0  0  0  0  0999 V2000
    9.5397    4.7950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3273    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148    6.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3273    6.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024    6.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    4.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    3.6241    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    2.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    2.7027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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
  7  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003034-3D
FYIcenter.com

 31 31  0  0  1  0  0  0  0  0999 V2000
    6.6259   -2.0109    2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5300   -1.1636    1.9959 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145   -0.0903    2.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6266   -1.7067    1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876   -2.9438    0.6561 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189   -3.2131   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843   -4.5345   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686   -4.9810   -1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332   -6.4061   -1.9867 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4088   -7.2564   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -7.4229    0.2689 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -6.3854   -3.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -6.9421   -3.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293   -5.6903   -4.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705   -2.1580   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911   -0.7950    0.4793 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2606   -1.4941    3.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2718   -2.2717    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.9303    2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9048    0.1754    3.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327   -0.3785    3.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    0.8221    2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635   -5.2350   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518   -4.3146   -1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163   -6.8932   -2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -8.2520   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126   -6.7987   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936   -7.9552    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625   -7.9752    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170   -5.2791   -3.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827   -2.1060   -1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 2934👍, 0💬