
 CHEMBL539761

 42 41  0  0  0  0  0  0  0  0999 V2000
   -1.3252   -1.2478    0.4470 C   0  0  0  0  0
   -1.4743    0.2573    0.6610 C   0  0  0  0  0
   -0.3139    0.8597   -0.0304 N   0  0  0  0  0
    0.7872   -0.0690    0.2968 C   0  0  0  0  0
    0.1984   -1.4942    0.4313 C   0  0  0  0  0
    0.7366   -2.1647    1.6922 C   0  0  0  0  0
   -0.0251   -2.5092    2.5827 O   0  0  0  0  0
    2.0616   -2.3809    1.8419 O   0  0  0  0  0
    0.5328   -2.3021   -0.7492 N   0  0  0  0  0
   -0.5351    0.9855   -1.4907 C   0  0  0  0  0
    0.6792    1.5538   -2.1843 C   0  0  0  0  0
    1.3421    0.8025   -3.1674 C   0  0  0  0  0
    2.4781    1.3126   -3.7989 C   0  0  0  0  0
    2.9689    2.5849   -3.4596 C   0  0  0  0  0
    2.2998    3.3389   -2.4785 C   0  0  0  0  0
    1.1625    2.8250   -1.8448 C   0  0  0  0  0
    4.1805    3.1245   -4.1252 C   0  0  0  0  0
    4.7627    2.4643   -4.9745 O   0  0  0  0  0
    4.6504    4.3468   -3.7942 O   0  0  0  0  0
   -1.4814    0.6029    2.1370 C   0  0  0  0  0
   -2.3530    0.1416    2.8603 O   0  0  0  0  0
   -0.5561    1.4390    2.6560 O   0  0  0  0  0
    4.4868   -1.1896   -1.3906 Cl  0  0  0  0  0
    4.4143    0.3250    2.7101 Cl  0  0  0  0  0
   -1.9514   -1.9241    1.0672 H   0  0  0  0  0
   -1.6998   -1.4155   -0.5856 H   0  0  0  0  0
   -2.4474    0.6226    0.2601 H   0  0  0  0  0
    1.6826   -0.0006   -0.3551 H   0  0  0  0  0
    1.1632    0.2598    1.2905 H   0  0  0  0  0
    2.6998   -2.1093    1.1682 H   0  0  0  0  0
    1.5685   -2.3918   -0.8613 H   0  0  0  0  0
    0.1221   -3.2600   -0.6560 H   0  0  0  0  0
   -1.3912    1.6702   -1.6767 H   0  0  0  0  0
   -0.7905    0.0060   -1.9446 H   0  0  0  0  0
    0.9848   -0.1829   -3.4390 H   0  0  0  0  0
    2.9751    0.7108   -4.5492 H   0  0  0  0  0
    2.6577    4.3217   -2.1999 H   0  0  0  0  0
    0.6607    3.4151   -1.0878 H   0  0  0  0  0
    5.4407    4.7105   -4.2176 H   0  0  0  0  0
   -0.5618    1.6692    3.5958 H   0  0  0  0  0
    3.9539    0.0771   -1.4227 H   0  0  0  0  0
    4.7319   -0.5553    1.7028 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  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 30  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 38  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 39  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 40  1  0  0  0
 23 41  1  0  0  0
 24 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL539761

>  <PubChem CID>
45264278

>  <Formula>
C14H18Cl2N2O6

>  <Molecular Weight>
381.206000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C14H16N2O6.2ClH/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);2*1H/t10-,14-;;/m1../s1

>  <InChI Key>
JWOGQIPIWRFNLA-FMJMIDLFSA-N

