Molecule FYI-1012353

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A

Molecule Summary:

ID: FYI-1012353
Names:
InChIKey: BZKPWHYZMXOIDC-UHFFFAOYSA-N
SMILES: CC(=O)Nc1nnc(S(N)(=O)=O)s1

Received at FYIcenter.com on: 2024-08-30

Molecule ID: FYI-1012353 Edit

Molecule Structure InChIKey: BZKPWHYZMXOIDC-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)Nc1nnc(S(N)(=O)=O)s1

Download SDF Download SVG Structure in 2D SDF:

FYI-1012353
FYIcenter.com

 13 13  0  0  0  0  0  0  0  0999 V2000
    7.0016    4.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892    4.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892    2.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    4.9413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642    4.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853    4.8107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    3.7703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179    2.8490    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    1.2789    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    0.0000    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  2  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
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012353-3D
FYIcenter.com

 19 19  0     0  0  0  0  0  0999 V2000
   -3.0413    0.1096   -0.0849 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004    1.2561   -0.0551 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804    1.4106   -0.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -1.1019   -0.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277   -1.2076    0.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    0.7117   -0.0033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907   -1.2763   -0.0231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6357    0.2114    1.5313 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830   -1.1093   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219   -0.1220   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438    0.1727   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294    0.0106    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    0.9345    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    1.7278   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872   -0.6498    2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608    1.0446    2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7401    1.4957   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6329    0.3553    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6367    1.6310    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
$$$$

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2024-09-28, 952👍, 0💬