
 CHEMBL538489

 38 39  0  0  0  0  0  0  0  0999 V2000
   -0.6540   -1.4303    0.5143 C   0  0  0  0  0
   -1.1238    0.0243    0.5066 C   0  0  0  0  0
   -0.0476    0.7701   -0.1767 N   0  0  0  0  0
    1.2184    0.0671    0.0737 C   0  0  0  0  0
    0.8736   -1.3438    0.5859 C   0  0  0  0  0
    1.3276   -1.5256    2.0520 C   0  0  0  0  0
    1.4744   -0.6588    2.8987 O   0  0  0  0  0
    1.4884   -2.8272    2.3950 O   0  0  0  0  0
    1.5117   -2.3938   -0.2509 N   0  0  0  0  0
   -0.2804    1.1705   -1.5839 C   0  0  0  0  0
   -0.5574    0.0378   -2.5712 C   0  0  0  0  0
   -1.8460   -0.4764   -2.7926 C   0  0  0  0  0
   -2.0562   -1.5259   -3.6912 C   0  0  0  0  0
   -0.9840   -2.0785   -4.3859 C   0  0  0  0  0
    0.2995   -1.5797   -4.1873 C   0  0  0  0  0
    0.5102   -0.5299   -3.2908 C   0  0  0  0  0
   -1.3390    2.2949   -1.6375 C   0  0  0  0  0
   -2.4935    2.2554   -1.2304 O   0  0  0  0  0
   -0.8805    3.4287   -2.2173 O   0  0  0  0  0
   -1.3425    0.5228    1.9432 C   0  0  0  0  0
   -1.9587   -0.0830    2.8087 O   0  0  0  0  0
   -0.8043    1.7260    2.2223 O   0  0  0  0  0
   -1.0780   -2.0133    1.3399 H   0  0  0  0  0
   -0.9772   -1.9178   -0.4129 H   0  0  0  0  0
   -2.0984    0.1214    0.0206 H   0  0  0  0  0
    1.8579    0.0325   -0.8154 H   0  0  0  0  0
    1.7928    0.6410    0.8099 H   0  0  0  0  0
    1.7582   -2.7869    3.3365 H   0  0  0  0  0
    1.0393   -2.4385   -1.1548 H   0  0  0  0  0
    1.3451   -3.2951    0.2050 H   0  0  0  0  0
    0.6429    1.6674   -1.9185 H   0  0  0  0  0
   -2.7096   -0.0703   -2.2693 H   0  0  0  0  0
   -3.0613   -1.9095   -3.8500 H   0  0  0  0  0
   -1.1503   -2.8927   -5.0867 H   0  0  0  0  0
    1.1385   -2.0039   -4.7336 H   0  0  0  0  0
    1.5241   -0.1553   -3.1596 H   0  0  0  0  0
   -1.6370    4.0470   -2.1434 H   0  0  0  0  0
   -0.9682    1.8471    3.1789 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 17  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 14  2  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  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>
CHEMBL538489

>  <PubChem CID>
10091203

>  <Formula>
C14H16N2O6

>  <Molecular Weight>
308.290000

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

>  <XlogP>
-4.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C14H16N2O6/c15-14(13(21)22)6-9(11(17)18)16(7-14)10(12(19)20)8-4-2-1-3-5-8/h1-5,9-10H,6-7,15H2,(H,17,18)(H,19,20)(H,21,22)/t9-,10?,14-/m1/s1

>  <InChI Key>
IFKSHDLSGHIKDQ-KWBIFUEGSA-N

