
 CHEMBL61964

 35 36  0  0  0  0  0  0  0  0999 V2000
    0.0595   -0.7720    2.4095 C   0  0  0  0  0
   -0.6581   -0.0690    1.2561 C   0  0  0  0  0
    0.3769    0.0926    0.1976 N   0  0  0  0  0
    1.6118    0.4124    0.9461 C   0  0  0  0  0
    1.5175   -0.3024    2.3108 C   0  0  0  0  0
    1.8416    0.6615    3.4704 C   0  0  0  0  0
    1.8265    1.8805    3.4549 O   0  0  0  0  0
    2.1597    0.0063    4.6136 O   0  0  0  0  0
    2.4277   -1.4814    2.3836 N   0  0  0  0  0
    0.5578   -1.1311   -0.6038 C   0  0  0  0  0
   -0.6550   -1.4702   -1.4477 C   0  0  0  0  0
   -1.1579   -0.5466   -2.3773 C   0  0  0  0  0
   -2.2800   -0.8558   -3.1486 C   0  0  0  0  0
   -2.9044   -2.0913   -2.9954 C   0  0  0  0  0
   -2.4150   -3.0216   -2.0808 C   0  0  0  0  0
   -1.2913   -2.7133   -1.3107 C   0  0  0  0  0
   -4.2924   -2.4714   -3.9390 Cl  0  0  0  0  0
   -1.2248    1.2892    1.6925 C   0  0  0  0  0
   -1.5513    1.5948    2.8305 O   0  0  0  0  0
   -1.4208    2.1615    0.6829 O   0  0  0  0  0
   -0.3867   -0.5610    3.3876 H   0  0  0  0  0
   -0.0144   -1.8575    2.2589 H   0  0  0  0  0
   -1.5279   -0.6475    0.9256 H   0  0  0  0  0
    2.5178    0.1456    0.3871 H   0  0  0  0  0
    1.6584    1.5018    1.0604 H   0  0  0  0  0
    2.2942    0.7275    5.2653 H   0  0  0  0  0
    3.3911   -1.1584    2.2843 H   0  0  0  0  0
    2.3745   -1.8398    3.3430 H   0  0  0  0  0
    0.8309   -1.9917    0.0186 H   0  0  0  0  0
    1.3914   -0.9850   -1.3040 H   0  0  0  0  0
   -0.6801    0.4256   -2.4882 H   0  0  0  0  0
   -2.6616   -0.1278   -3.8590 H   0  0  0  0  0
   -2.9031   -3.9848   -1.9608 H   0  0  0  0  0
   -0.9198   -3.4465   -0.5979 H   0  0  0  0  0
   -1.7784    2.9612    1.1179 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
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL61964

>  <PubChem CID>
44302932

>  <Formula>
C13H15ClN2O4

>  <Molecular Weight>
298.723000

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

>  <XlogP>
-3.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C13H15ClN2O4/c14-9-3-1-8(2-4-9)6-16-7-13(15,12(19)20)5-10(16)11(17)18/h1-4,10H,5-7,15H2,(H,17,18)(H,19,20)/t10-,13-/m1/s1

>  <InChI Key>
MRJISECQFHIMGI-ZWNOBZJWSA-N

