
 CHEMBL418462

 35 36  0  0  0  0  0  0  0  0999 V2000
   -0.8478   -0.8087    1.9460 C   0  0  0  0  0
   -0.8014    0.5341    1.2266 C   0  0  0  0  0
    0.3846    0.4890    0.3065 N   0  0  0  0  0
    1.3781   -0.3333    1.0565 C   0  0  0  0  0
    0.6049   -1.2929    1.9869 C   0  0  0  0  0
    1.1438   -1.2107    3.4285 C   0  0  0  0  0
    1.6762   -0.2532    3.9609 O   0  0  0  0  0
    0.9442   -2.3472    4.1344 O   0  0  0  0  0
    0.6794   -2.6991    1.5037 N   0  0  0  0  0
    0.0461   -0.2011   -0.9648 C   0  0  0  0  0
   -0.8714    0.6089   -1.8594 C   0  0  0  0  0
   -0.4314    1.8640   -2.3235 C   0  0  0  0  0
   -1.2228    2.6345   -3.1780 C   0  0  0  0  0
   -2.4665    2.1645   -3.5881 C   0  0  0  0  0
   -2.9209    0.9261   -3.1386 C   0  0  0  0  0
   -2.1322    0.1519   -2.2801 C   0  0  0  0  0
   -2.7852   -1.3643   -1.7690 Cl  0  0  0  0  0
   -0.6371    1.7106    2.2044 C   0  0  0  0  0
   -1.2710    1.8545    3.2399 O   0  0  0  0  0
    0.2767    2.6119    1.7603 O   0  0  0  0  0
   -1.2970   -0.7422    2.9432 H   0  0  0  0  0
   -1.4733   -1.4965    1.3620 H   0  0  0  0  0
   -1.7351    0.7408    0.6917 H   0  0  0  0  0
    2.0661   -0.8610    0.3826 H   0  0  0  0  0
    2.0167    0.3541    1.6234 H   0  0  0  0  0
    1.2845   -2.1299    5.0285 H   0  0  0  0  0
    1.6483   -3.0171    1.5614 H   0  0  0  0  0
    0.1874   -3.2795    2.1918 H   0  0  0  0  0
   -0.3398   -1.2079   -0.7829 H   0  0  0  0  0
    0.9706   -0.3461   -1.5417 H   0  0  0  0  0
    0.5427    2.2455   -2.0221 H   0  0  0  0  0
   -0.8653    3.6006   -3.5269 H   0  0  0  0  0
   -3.0823    2.7600   -4.2574 H   0  0  0  0  0
   -3.8944    0.5662   -3.4636 H   0  0  0  0  0
    0.6509    2.2424    0.9242 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 33  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 17  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>
CHEMBL418462

>  <PubChem CID>
44302819

>  <Formula>
C13H15ClN2O4

>  <Molecular Weight>
298.723000

>  <IUPAC Name>
(2R,4R)-4-amino-1-[(2-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=C2Cl)C(=O)O

>  <Isomeric SMILES>
C1[C@@H](N(C[C@]1(C(=O)O)N)CC2=CC=CC=C2Cl)C(=O)O

>  <InChI Std. ID>
InChI=1S/C13H15ClN2O4/c14-9-4-2-1-3-8(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>
BXTHDFVMVOKYQK-ZWNOBZJWSA-N

