Molecule FYI-1013975

A

Molecule Summary:

ID: FYI-1013975
Names:
InChIKey: HDYKRLPQYOSECR-HWKANZROSA-N
SMILES: Cc1cc(C(=O)NC/C=C/S(C)(=O)=O)[nH]n1

Received at FYIcenter.com on: 2025-02-14

Molecule ID: FYI-1013975 Edit

Molecule Structure InChIKey: HDYKRLPQYOSECR-HWKANZROSA-N

Molecule Structure SMILES String: Cc1cc(C(=O)NC/C=C/S(C)(=O)=O)[nH]n1

Download SDF Download SVG Structure in 2D SDF:

FYI-1013975
FYIcenter.com

 16 16  0  0  0  0  0  0  0  0999 V2000
   12.0953    1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7661    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6335    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.8958    0.0000 O   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  2  2  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 13  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013975-3D
FYIcenter.com

 29 29  0     0  0  0  0  0  0999 V2000
   -4.1043    0.6853   -0.3042 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4001    1.8139   -0.8908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0259   -0.1000   -1.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724   -0.1957    1.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313   -1.4793   -0.1467 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179   -0.0617   -1.1577 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117   -0.6405   -1.0304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -1.9583    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874   -0.1990    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667    0.7243   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1064   -1.0114   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154    0.6548    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605   -0.6239    0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747   -0.3625    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0230    1.3082    1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5485    1.4457   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465   -2.0798    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067   -2.9413   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.7669   -1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -0.8744   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362    1.1521    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779   -0.4809    1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517   -0.2480   -1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7819    1.9965    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439    1.8394    1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5044    0.4741    1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3894    0.7463   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6403    2.0194    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348    2.1452   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
$$$$

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2025-03-12, 1214👍, 0💬