Molecule Editor

Molecule ID: FYI-1016261 Edit

Molecule Structure InChIKey: BOJPTTLENHUOHV-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(NNc1ccccc1)C(O)C(O)C(O)C(O)CO

Download SDF Download SVG Structure in 2D SDF:

FYI-1016261
FYIcenter.com

 20 20  0  0  0  0  0  0  0  0999 V2000
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    2.4249    1.4000    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
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 19 12  1  0  0  0  0
 20 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016261-3D
FYIcenter.com

 38 38  0     1  0  0  0  0  0999 V2000
    3.1183   -0.4053   -1.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030   -0.9250    1.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    2.1894    0.9892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -2.8164   -0.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855    3.7790   -0.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -2.5968   -1.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354   -1.6499    0.5308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848   -1.5978   -0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621    0.1883   -0.2921 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9185   -0.7728    0.8994 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6646    1.5800    0.1447 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4239   -2.1810    0.5120 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9162    2.5206   -1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914   -2.1697   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017   -0.3962    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496   -0.3668   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792    0.7912    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9638    0.8311   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936    1.9891    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3359    2.0089    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    0.3010   -0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789   -0.3113    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    1.4937    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148   -2.7908    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607    2.1167   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905    2.7106   -1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735   -0.4277   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514   -1.4097    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631    2.2709    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -3.7415   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518   -1.3835    1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2163    3.6181   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453   -2.4715   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519   -1.2774   -0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339    0.8224    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0088    0.8467   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043    2.9069    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8918    2.9417    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5 13  1  0  0  0  0
  5 32  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 31  1  0  0  0  0
  8 15  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
$$$$