Molecule Editor

Molecule ID: FYI-1016512 Edit

Molecule Structure InChIKey: AJHCSUXXECOXOY-NSHDSACASA-N

Molecule Structure SMILES String: NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1016512
FYIcenter.com

 19 20  0  0  1  0  0  0  0  0999 V2000
    4.8498   10.3553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    8.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.8553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    4.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532    3.5843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1532    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7837    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1553    0.0000 O   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  1  1  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17  6  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016512-3D
FYIcenter.com

 34 35  0     1  0  0  0  0  0999 V2000
   -1.5180    2.0348   -1.7944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566    3.5291   -0.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1048   -1.1890    1.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7821    1.5310   -0.2810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466   -0.0613   -0.2535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054   -3.1185   -0.6322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247    1.1631    1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    1.0280    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    1.1797    0.4720 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5480   -0.1872    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399    0.1566   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611    2.0665    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -1.5507    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563   -0.7990   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659    2.3637   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -2.5174    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3436   -2.1452   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759   -1.1532    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   -2.3311   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    0.3475    2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245    2.0888    2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584    1.3042    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245    3.1383    0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326    2.0664   -0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -0.1413   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434   -1.8607    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -0.5101   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409   -3.5705    0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343   -2.9127   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186   -2.9353   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2600   -1.9924   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4724    2.8281   -2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487   -3.9203   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4007   -2.5667   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 32  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 25  1  0  0  0  0
  6 19  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
$$$$