
 CHEMBL543568

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.3022   -0.5902    2.8878 C   0  0  0  0  0
   -0.4453    0.1477    1.7730 C   0  0  0  0  0
    0.3910   -0.0257    0.5514 N   0  0  0  0  0
    1.7777    0.0623    1.0581 C   0  0  0  0  0
    1.7811   -0.5314    2.4798 C   0  0  0  0  0
    2.5625    0.4070    3.4193 C   0  0  0  0  0
    2.2298    1.5272    3.7707 O   0  0  0  0  0
    3.7185   -0.1248    3.8793 O   0  0  0  0  0
    2.3621   -1.9053    2.5102 N   0  0  0  0  0
    0.1031   -1.3266   -0.0815 C   0  0  0  0  0
    0.8856   -1.5829   -1.3527 C   0  0  0  0  0
    0.7956   -0.7066   -2.4440 C   0  0  0  0  0
    1.4943   -0.9723   -3.6234 C   0  0  0  0  0
    2.2820   -2.1132   -3.7159 C   0  0  0  0  0
    2.3915   -2.9926   -2.6440 C   0  0  0  0  0
    1.6929   -2.7264   -1.4642 C   0  0  0  0  0
    2.9396   -2.3409   -4.8892 O   0  0  0  0  0
   -0.6449    1.6340    2.1033 C   0  0  0  0  0
   -0.3106    2.6076    1.4488 O   0  0  0  0  0
   -1.3332    1.8113    3.2542 O   0  0  0  0  0
    0.1258   -0.1675    3.8829 H   0  0  0  0  0
   -0.0545   -1.6283    2.9225 H   0  0  0  0  0
   -1.4541   -0.2576    1.6241 H   0  0  0  0  0
    2.5140   -0.4116    0.3990 H   0  0  0  0  0
    2.0635    1.1223    1.0766 H   0  0  0  0  0
    4.0869    0.5771    4.4577 H   0  0  0  0  0
    3.3433   -1.8263    2.2289 H   0  0  0  0  0
    2.4133   -2.2030    3.4865 H   0  0  0  0  0
   -0.9580   -1.3567   -0.3641 H   0  0  0  0  0
    0.2501   -2.1603    0.6156 H   0  0  0  0  0
    0.1818    0.1890   -2.3728 H   0  0  0  0  0
    1.4210   -0.2912   -4.4662 H   0  0  0  0  0
    3.0077   -3.8836   -2.7056 H   0  0  0  0  0
    1.7827   -3.4158   -0.6269 H   0  0  0  0  0
    3.4242   -3.1783   -4.8117 H   0  0  0  0  0
   -1.3808    2.7879    3.3341 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 17  1  0  0  0
 15 16  2  0  0  0
 15 33  1  0  0  0
 16 34  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>
CHEMBL543568

>  <PubChem CID>
44300605

>  <Formula>
C13H16N2O5

>  <Molecular Weight>
280.280000

>  <IUPAC Name>
(2R,4R)-4-amino-1-[(4-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=C(C=C2)O)C(=O)O

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

>  <InChI Std. ID>
InChI=1S/C13H16N2O5/c14-13(12(19)20)5-10(11(17)18)15(7-13)6-8-1-3-9(16)4-2-8/h1-4,10,16H,5-7,14H2,(H,17,18)(H,19,20)/t10-,13-/m1/s1

>  <InChI Key>
HILSLIXNOLWXBU-ZWNOBZJWSA-N

