
 CHEMBL540015

 36 37  0  0  0  0  0  0  0  0999 V2000
   -0.0929   -1.0611    1.9127 C   0  0  0  0  0
   -0.8398    0.1105    1.2653 C   0  0  0  0  0
    0.0438    0.5973    0.1673 N   0  0  0  0  0
    1.4089    0.4279    0.7033 C   0  0  0  0  0
    1.3922   -0.8171    1.6096 C   0  0  0  0  0
    2.1979   -0.4943    2.8811 C   0  0  0  0  0
    1.8396    0.1890    3.8236 O   0  0  0  0  0
    3.4496   -1.0138    2.8657 O   0  0  0  0  0
    1.9709   -2.0128    0.9323 N   0  0  0  0  0
   -0.1291   -0.2053   -1.0640 C   0  0  0  0  0
   -1.4532    0.0329   -1.7630 C   0  0  0  0  0
   -1.8918    1.3438   -2.0162 C   0  0  0  0  0
   -3.0855    1.5795   -2.7007 C   0  0  0  0  0
   -3.8548    0.5081   -3.1490 C   0  0  0  0  0
   -3.4332   -0.7996   -2.9120 C   0  0  0  0  0
   -2.2392   -1.0295   -2.2265 C   0  0  0  0  0
   -1.8258   -2.3129   -2.0014 O   0  0  0  0  0
   -1.1443    1.2126    2.2907 C   0  0  0  0  0
   -1.5150    1.0293    3.4420 O   0  0  0  0  0
   -1.0588    2.4737    1.8199 O   0  0  0  0  0
   -0.2917   -1.1614    2.9852 H   0  0  0  0  0
   -0.4394   -1.9923    1.4445 H   0  0  0  0  0
   -1.8235   -0.2043    0.8974 H   0  0  0  0  0
    2.1684    0.3719   -0.0866 H   0  0  0  0  0
    1.6596    1.3286    1.2795 H   0  0  0  0  0
    3.8393   -0.7071    3.7124 H   0  0  0  0  0
    1.8617   -2.8191    1.5487 H   0  0  0  0  0
    2.9838   -1.8701    0.8785 H   0  0  0  0  0
    0.0163   -1.2715   -0.8638 H   0  0  0  0  0
    0.6467    0.0795   -1.7877 H   0  0  0  0  0
   -1.2968    2.1882   -1.6714 H   0  0  0  0  0
   -3.4105    2.6000   -2.8851 H   0  0  0  0  0
   -4.7819    0.6924   -3.6851 H   0  0  0  0  0
   -4.0428   -1.6230   -3.2704 H   0  0  0  0  0
   -2.4690   -2.9232   -2.3966 H   0  0  0  0  0
   -1.3180    3.0279    2.5829 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
 17 35  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL540015

>  <PubChem CID>
10473248

>  <Formula>
C13H16N2O5

>  <Molecular Weight>
280.280000

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

>  <XlogP>
-4.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1C(N(CC1(C(=O)O)N)CC2=CC=CC=C2O)C(=O)O

>  <Isomeric SMILES>
C1[C@@H](N(C[C@]1(C(=O)O)N)CC2=CC=CC=C2O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C13H16N2O5/c14-13(12(19)20)5-9(11(17)18)15(7-13)6-8-3-1-2-4-10(8)16/h1-4,9,16H,5-7,14H2,(H,17,18)(H,19,20)/t9-,13-/m1/s1

>  <InChI Key>
OGFMYVKVIGLMCE-NOZJJQNGSA-N

