
 CHEMBL552984

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.6314   -1.3638    4.2422 C   0  0  0  0  0
    0.2967   -0.1351    3.3834 C   0  0  0  0  0
    0.7173   -0.4779    1.9997 N   0  0  0  0  0
    1.4147   -1.7847    2.0872 C   0  0  0  0  0
    1.8611   -1.9440    3.5461 C   0  0  0  0  0
    3.1273   -1.1609    3.8547 C   0  0  0  0  0
    3.5580   -1.1372    5.0000 O   0  0  0  0  0
    3.7927   -0.5092    2.8775 O   0  0  0  0  0
    2.0858   -3.3534    3.8927 N   0  0  0  0  0
   -0.4084   -0.5631    1.0408 C   0  0  0  0  0
   -1.1457    0.7486    0.8768 C   0  0  0  0  0
   -2.5100    0.8139    1.2180 C   0  0  0  0  0
   -3.2227    2.0044    1.0672 C   0  0  0  0  0
   -2.5856    3.1426    0.5737 C   0  0  0  0  0
   -1.2330    3.0930    0.2269 C   0  0  0  0  0
   -0.5064    1.9032    0.3724 C   0  0  0  0  0
    1.3428    1.8914   -0.1408 Br  0  0  0  0  0
    1.0094    1.1305    3.8197 C   0  0  0  0  0
    0.8409    2.1631    3.1903 O   0  0  0  0  0
    1.7993    1.1419    4.9163 O   0  0  0  0  0
    1.7096   -6.1085   -2.3638 Cl  0  0  0  0  0
    4.9238   -2.8989   -1.2354 Cl  0  0  0  0  0
   -0.2048   -2.0853    4.0875 H   0  0  0  0  0
    0.7056   -1.1909    5.3377 H   0  0  0  0  0
   -0.7900    0.0881    3.4763 H   0  0  0  0  0
    2.2363   -1.8852    1.3460 H   0  0  0  0  0
    0.6918   -2.6079    1.8734 H   0  0  0  0  0
    4.6078   -0.0214    3.0671 H   0  0  0  0  0
    1.2412   -3.9309    3.6720 H   0  0  0  0  0
    2.2616   -3.4423    4.9206 H   0  0  0  0  0
   -1.1199   -1.3530    1.3744 H   0  0  0  0  0
   -0.0238   -0.8668    0.0422 H   0  0  0  0  0
   -3.0226   -0.0600    1.6009 H   0  0  0  0  0
   -4.2718    2.0427    1.3321 H   0  0  0  0  0
   -3.1420    4.0636    0.4564 H   0  0  0  0  0
   -0.7491    3.9805   -0.1596 H   0  0  0  0  0
    2.2546    1.9480    5.1987 H   0  0  0  0  0
    2.2761   -5.7075   -3.5514 H   0  0  0  0  0
    4.4046   -3.6362   -2.2744 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  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 28  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 37  1  0  0  0
 21 38  1  0  0  0
 22 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL552984

>  <PubChem CID>
45264286

>  <Formula>
C13H17BrCl2N2O4

>  <Molecular Weight>
416.093000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C13H15BrN2O4.2ClH/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);2*1H/t10-,13-;;/m1../s1

>  <InChI Key>
HRSVONQECQRRLV-OWVUFADGSA-N

