Molecule Editor

Molecule ID: FYI-1000325 Edit

Molecule Structure SMILES String: C[C@@](c1cccc(c1)Br)(C(=O)OC)N

Download SDF Download SVG Structure in 2D SDF:

FYI-1000325
FYIcenter.com

 14 14  0  0  1  0  0  0  0  0999 V2000
    4.3373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   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
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    4.0124    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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000325-3D
FYIcenter.com

 26 26  0  0  1  0  0  0  0  0999 V2000
    1.0906    0.0264    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338    0.0139    0.0522 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1349   -0.9026   -1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9435   -2.0296   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4193   -2.8228   -1.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -2.5086   -3.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876   -1.4107   -3.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055   -0.6169   -2.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428   -0.9776   -5.2542 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1410    1.4893   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    1.9348   -1.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581    2.2529    0.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774    3.6171    0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851   -0.4675    1.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720    0.4104   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.6707    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823   -0.9787    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2345   -2.3011    0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0532   -3.6794   -1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4902   -3.1173   -4.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935    0.2508   -2.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261    4.1571    1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    4.0833   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658    3.6808    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -1.3410    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691    0.2072    2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  6  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
$$$$