Molecule Editor

Molecule ID: FYI-1014399 Edit

Molecule Structure InChIKey: XVAIDCNLVLTVFM-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccc(NC(C)=O)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1014399
FYIcenter.com

 12 12  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    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    3.5000    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
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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  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
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014399-3D
FYIcenter.com

 23 23  0     0  0  0  0  0  0999 V2000
    3.4324    0.6415    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517    1.3392   -0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389   -0.7394    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   -0.3916    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131    0.9519    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -1.3880   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    0.3028   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    1.2991    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394   -1.0409   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516    0.1124    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469   -0.6599   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776   -0.4272   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102    1.7782    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096   -2.4389   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    2.3472    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450   -1.8647   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299   -1.7392    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145   -1.2669   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1920    0.0335    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3925   -1.3092    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004   -1.0317   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006   -1.0336    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754    0.0237   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
$$$$