Molecule FYI-1003032

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A

Molecule Summary:

ID: FYI-1003032
Names:
InChIKey: GTQULBLGTFFANL-UHFFFAOYSA-N
SMILES: CN(C)c1nc(CCC(N)C(=O)O)cs1

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

Molecule ID: FYI-1003032 Edit

Molecule Structure InChIKey: GTQULBLGTFFANL-UHFFFAOYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1003032
FYIcenter.com

 15 15  0  0  0  0  0  0  0  0999 V2000
    9.5396    4.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3272    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3272    2.6950    0.0000 O   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
    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    2.4116    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
    7.1148    6.1950    0.0000 N   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  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003032-3D
FYIcenter.com

 30 30  0  0  1  0  0  0  0  0999 V2000
    1.2180    0.3879    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4875   -0.2705   -0.0868 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -0.8724    1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    0.1724   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    1.1665   -1.9479 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699    1.4211   -2.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5399    2.5550   -3.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    2.1534   -5.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642    1.6120   -4.8956 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.4715    2.6065   -4.2269 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991    1.2062   -6.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612    0.7007   -7.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369    1.4672   -6.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    0.5692   -2.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7179   -0.5414   -1.6433 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434   -0.0063    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    0.2118   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450    1.4674    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910   -1.0723    1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660   -0.2116    1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179   -1.8358    0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113    2.9709   -4.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165    3.3640   -3.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610    1.3957   -5.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281    3.0231   -5.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861    0.7053   -4.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    3.5255   -4.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071    2.7027   -3.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981    1.8970   -5.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025    0.5553   -3.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  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
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 2591👍, 0💬