
 CHEMBL60008

 35 36  0  0  0  0  0  0  0  0999 V2000
   -0.5816   -0.9355    2.0633 C   0  0  0  0  0
   -0.9082    0.1495    1.0455 C   0  0  0  0  0
    0.2786    0.2229    0.1523 N   0  0  0  0  0
    1.4374   -0.0111    1.0471 C   0  0  0  0  0
    0.9448   -0.8586    2.2428 C   0  0  0  0  0
    1.3289   -0.1643    3.5651 C   0  0  0  0  0
    0.5857    0.0603    4.5102 O   0  0  0  0  0
    2.6489    0.1040    3.6704 O   0  0  0  0  0
    1.5171   -2.2301    2.2549 N   0  0  0  0  0
    0.2498   -0.7762   -0.9284 C   0  0  0  0  0
   -0.8740   -0.5600   -1.9201 C   0  0  0  0  0
   -1.7540   -1.6074   -2.2326 C   0  0  0  0  0
   -2.7873   -1.4062   -3.1478 C   0  0  0  0  0
   -2.9553   -0.1696   -3.7662 C   0  0  0  0  0
   -2.0806    0.8751   -3.4700 C   0  0  0  0  0
   -1.0438    0.6801   -2.5553 C   0  0  0  0  0
   -3.8637   -2.6986   -3.5128 Cl  0  0  0  0  0
   -1.1551    1.4903    1.7479 C   0  0  0  0  0
   -0.3442    2.3672    1.9996 O   0  0  0  0  0
   -2.4350    1.6183    2.1614 O   0  0  0  0  0
   -1.1367   -0.8139    2.9994 H   0  0  0  0  0
   -0.8795   -1.9062    1.6448 H   0  0  0  0  0
   -1.8256   -0.0789    0.4915 H   0  0  0  0  0
    2.2803   -0.4772    0.5211 H   0  0  0  0  0
    1.8094    0.9668    1.3763 H   0  0  0  0  0
    2.7512    0.4608    4.5763 H   0  0  0  0  0
    1.2711   -2.7170    1.3956 H   0  0  0  0  0
    1.0988   -2.7611    3.0195 H   0  0  0  0  0
    0.2011   -1.7956   -0.5264 H   0  0  0  0  0
    1.1840   -0.7157   -1.5028 H   0  0  0  0  0
   -1.6385   -2.5800   -1.7611 H   0  0  0  0  0
   -3.7617   -0.0138   -4.4773 H   0  0  0  0  0
   -2.2057    1.8429   -3.9491 H   0  0  0  0  0
   -0.3684    1.5038   -2.3268 H   0  0  0  0  0
   -2.4474    2.4916    2.6073 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 17  1  0  0  0
 14 15  1  0  0  0
 14 32  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>
CHEMBL60008

>  <PubChem CID>
44302605

>  <Formula>
C13H15ClN2O4

>  <Molecular Weight>
298.723000

>  <IUPAC Name>
(2R,4R)-4-amino-1-[(3-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(=CC=C2)Cl)C(=O)O

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

>  <InChI Std. ID>
InChI=1S/C13H15ClN2O4/c14-9-3-1-2-8(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>
PKFYAMAKHIAAHT-ZWNOBZJWSA-N

