Molecule Editor

Molecule ID: FYI-1009337 Edit

Molecule Structure InChIKey: JACPDLJUQLKABC-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c1ccc(N)nc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1009337
FYIcenter.com

 11 11  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   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
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    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
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009337-3D
FYIcenter.com

 19 19  0     0  0  0  0  0  0999 V2000
    2.4139    0.8529   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138   -1.4374    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305    1.2629   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174    0.3175    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959   -0.1978   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383   -1.3102   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947    1.0557   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095    0.1579    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408   -0.3448   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442    0.7808    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334   -2.3185   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753   -2.0010   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827    1.9748   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722    1.2657    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846   -0.4094    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968    0.2684   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960    0.2688    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2359    1.8014    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
$$$$