Molecule Editor

Molecule ID: FYI-1014861 Edit

Molecule Structure InChIKey: DMQKXYPQRZQBQI-LURJTMIESA-N

Molecule Structure SMILES String: N[C@@H](Cc1cc(O)c(O)c(C(F)(F)F)c1)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1014861
FYIcenter.com

 18 18  0  0  1  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    5.4124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    2.9876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  2  0  0  0  0
 15  4  1  0  0  0  0
 16  2  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014861-3D
FYIcenter.com

 28 28  0  0  1  0  0  0  0  0999 V2000
    0.8549    0.1836   -0.2085 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458    0.0819   -0.1709 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9757   -0.4738   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547   -1.8907   -1.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463   -2.1191   -2.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -3.4232   -2.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383   -3.6977   -3.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550   -4.5118   -2.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121   -5.7654   -2.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676   -4.3245   -1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544   -5.4726   -0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326   -6.7236   -1.3081 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693   -5.4258   -1.3468 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612   -5.4366    0.3841 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580   -2.9958   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9044    1.4826    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090    1.8900   -0.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    2.2316    0.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902   -0.7431   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5894    0.7742   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143   -0.5519    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710   -0.4530   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    0.1847   -2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006   -1.2793   -3.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375   -2.8583   -3.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -5.6338   -3.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1311   -2.8298   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    1.6819    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  1  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
$$$$