Molecule Editor

Molecule ID: FYI-1008662 Edit

Molecule Structure InChIKey: NRULYIPUZSACLN-UHFFFAOYSA-N

Molecule Structure SMILES String: CCc1c[nH]c(CC(=O)O)n1

Download SDF Download SVG Structure in 2D SDF:

FYI-1008662
FYIcenter.com

 11 11  0  0  0  0  0  0  0  0999 V2000
    7.8148    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    2.3467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    0.3850    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  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  2  0  0  0  0
 11  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008662-3D
FYIcenter.com

 21 21  0     0  0  0  0  0  0999 V2000
   -3.8393    0.6065   -0.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    0.8007    1.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    0.1543   -0.8346 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722   -1.4170    0.5971 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480   -0.2439   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712    0.3319   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252   -0.5775   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028   -0.3921   -0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -1.2141    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931    1.5553    0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993    0.3960    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445   -0.4283   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2412    0.6193   -1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576    0.8624   -1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636   -1.3756   -0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969    0.1281   -1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264   -1.7778    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637    2.3556    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876    1.9412    0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769    1.2960    1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095    1.1141    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
$$$$