Molecule FYI-1012993

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A

Molecule Summary:

ID: FYI-1012993
Names:
InChIKey: KMWWWDOCUKVMDO-UHFFFAOYSA-N
SMILES: NCc1ccc(CNC(=O)O)cc1

Received at FYIcenter.com on: 2024-11-06

Molecule ID: FYI-1012993 Edit

Molecule Structure InChIKey: KMWWWDOCUKVMDO-UHFFFAOYSA-N

Molecule Structure SMILES String: NCc1ccc(CNC(=O)O)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1012993
FYIcenter.com

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012993-3D
FYIcenter.com

 25 25  0     0  0  0  0  0  0999 V2000
    3.9123   -0.9450    1.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291   -1.1955   -0.8483 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171    0.6307    0.4615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133   -1.4252    0.9907 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367    0.8535   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162    0.0182   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6551    1.2994   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185   -0.2263   -1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346    1.5156    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450   -0.6440   -1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610    1.0981    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8345   -0.4282   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730   -0.5513    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293    1.1275   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    2.3763   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484   -0.7505   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917    2.3567    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865   -1.4874   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293    1.6213    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4835    0.4328    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1729   -0.8317   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386    1.0456    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913   -1.7101    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053   -1.0272    1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3868   -1.7859    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 25  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
$$$$

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2024-11-23, 997👍, 0💬