
 CHEMBL552984

 35 36  0  0  0  0  0  0  0  0999 V2000
    1.1982    0.1855    3.1506 C   0  0  0  0  0
    0.0343    0.4661    2.2039 C   0  0  0  0  0
    0.4987    0.1121    0.8277 N   0  0  0  0  0
    1.9436    0.4709    0.8473 C   0  0  0  0  0
    2.4610    0.2291    2.2802 C   0  0  0  0  0
    3.3888    1.3698    2.7392 C   0  0  0  0  0
    3.4579    2.4999    2.2875 O   0  0  0  0  0
    4.1811    1.0068    3.7768 O   0  0  0  0  0
    3.1856   -1.0708    2.3865 N   0  0  0  0  0
    0.3507   -1.3312    0.5377 C   0  0  0  0  0
   -1.0859   -1.8036    0.4284 C   0  0  0  0  0
   -1.5324   -2.7843    1.3371 C   0  0  0  0  0
   -2.8273   -3.3003    1.2661 C   0  0  0  0  0
   -3.7033   -2.8439    0.2876 C   0  0  0  0  0
   -3.2836   -1.8727   -0.6203 C   0  0  0  0  0
   -1.9826   -1.3576   -0.5569 C   0  0  0  0  0
   -1.5027   -0.0703   -1.8698 Br  0  0  0  0  0
   -0.3750    1.9506    2.2173 C   0  0  0  0  0
   -0.4754    2.6408    3.2195 O   0  0  0  0  0
   -0.6559    2.4087    0.9696 O   0  0  0  0  0
    1.2448    0.8909    3.9879 H   0  0  0  0  0
    1.0591   -0.8123    3.5875 H   0  0  0  0  0
   -0.8691   -0.0792    2.4977 H   0  0  0  0  0
    2.5180   -0.0746    0.0876 H   0  0  0  0  0
    2.0262    1.5266    0.5622 H   0  0  0  0  0
    4.6801    1.8256    3.9887 H   0  0  0  0  0
    4.0124   -1.0360    1.7878 H   0  0  0  0  0
    3.5657   -1.1218    3.3382 H   0  0  0  0  0
    0.8760   -1.9409    1.2823 H   0  0  0  0  0
    0.8322   -1.5627   -0.4220 H   0  0  0  0  0
   -0.8632   -3.1652    2.1072 H   0  0  0  0  0
   -3.1481   -4.0637    1.9710 H   0  0  0  0  0
   -4.7109   -3.2473    0.2265 H   0  0  0  0  0
   -3.9780   -1.5286   -1.3833 H   0  0  0  0  0
   -0.4674    1.6682    0.3414 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 26  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 13 14  2  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL552984

>  <PubChem CID>
44300389

>  <Formula>
C13H15BrN2O4

>  <Molecular Weight>
343.177000

>  <IUPAC Name>
(2R,4R)-4-amino-1-[(2-bromophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid

>  <XlogP>
-3.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C(N(CC1(C(=O)O)N)CC2=CC=CC=C2Br)C(=O)O

>  <Isomeric SMILES>
C1[C@@H](N(C[C@]1(C(=O)O)N)CC2=CC=CC=C2Br)C(=O)O

>  <InChI Std. ID>
InChI=1S/C13H15BrN2O4/c14-9-4-2-1-3-8(9)6-16-7-13(15,12(19)20)5-10(16)11(17)18/h1-4,10H,5-7,15H2,(H,17,18)(H,19,20)/t10-,13-/m1/s1

>  <InChI Key>
FVTAMFITXMNHTF-ZWNOBZJWSA-N

