
 CHEMBL539761

 38 39  0  0  0  0  0  0  0  0999 V2000
   -0.7923   -1.1533    0.1544 C   0  0  0  0  0
   -1.1059    0.3233    0.4018 C   0  0  0  0  0
    0.0566    1.0604   -0.1656 N   0  0  0  0  0
    1.2280    0.2190    0.1713 C   0  0  0  0  0
    0.7384   -1.2428    0.2434 C   0  0  0  0  0
    1.1325   -1.8922    1.5866 C   0  0  0  0  0
    1.3047   -1.3344    2.6588 O   0  0  0  0  0
    1.1927   -3.2451    1.5179 O   0  0  0  0  0
    1.2967   -2.0538   -0.8701 N   0  0  0  0  0
   -0.0449    1.2583   -1.6192 C   0  0  0  0  0
   -1.1098    2.2628   -2.0075 C   0  0  0  0  0
   -0.9449    3.6216   -1.6993 C   0  0  0  0  0
   -1.9126    4.5590   -2.0713 C   0  0  0  0  0
   -3.0645    4.1447   -2.7486 C   0  0  0  0  0
   -3.2424    2.7885   -3.0463 C   0  0  0  0  0
   -2.2694    1.8543   -2.6822 C   0  0  0  0  0
   -4.1182    5.0986   -3.1692 C   0  0  0  0  0
   -5.1780    4.8052   -3.6913 O   0  0  0  0  0
   -3.7871    6.3808   -2.9365 O   0  0  0  0  0
   -1.3074    0.5834    1.9018 C   0  0  0  0  0
   -2.0504   -0.0674    2.6244 O   0  0  0  0  0
   -0.6113    1.6142    2.4152 O   0  0  0  0  0
   -1.2935   -1.8222    0.8631 H   0  0  0  0  0
   -1.1494   -1.4284   -0.8463 H   0  0  0  0  0
   -2.0519    0.6179   -0.0650 H   0  0  0  0  0
    2.0523    0.3544   -0.5408 H   0  0  0  0  0
    1.6285    0.5624    1.1323 H   0  0  0  0  0
    1.4360   -3.5127    2.4293 H   0  0  0  0  0
    0.8322   -1.8228   -1.7450 H   0  0  0  0  0
    1.0854   -3.0368   -0.6741 H   0  0  0  0  0
   -0.2076    0.3148   -2.1543 H   0  0  0  0  0
    0.9054    1.6554   -2.0019 H   0  0  0  0  0
   -0.0564    3.9522   -1.1634 H   0  0  0  0  0
   -1.7579    5.6066   -1.8251 H   0  0  0  0  0
   -4.1386    2.4553   -3.5664 H   0  0  0  0  0
   -2.4257    0.8062   -2.9268 H   0  0  0  0  0
   -4.5554    6.8865   -3.2747 H   0  0  0  0  0
   -0.8210    1.5991    3.3705 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 20  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 17  1  0  0  0
 15 16  2  0  0  0
 15 35  1  0  0  0
 16 36  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 37  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL539761

>  <PubChem CID>
44300587

>  <Formula>
C14H16N2O6

>  <Molecular Weight>
308.290000

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

>  <XlogP>
-5.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1C(N(CC1(C(=O)O)N)CC2=CC=C(C=C2)C(=O)O)C(=O)O

>  <Isomeric SMILES>
C1[C@@H](N(C[C@]1(C(=O)O)N)CC2=CC=C(C=C2)C(=O)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C14H16N2O6/c15-14(13(21)22)5-10(12(19)20)16(7-14)6-8-1-3-9(4-2-8)11(17)18/h1-4,10H,5-7,15H2,(H,17,18)(H,19,20)(H,21,22)/t10-,14-/m1/s1

>  <InChI Key>
JYBOVHJPKPIRCY-QMTHXVAHSA-N

