
 CHEMBL540015

 40 39  0  0  0  0  0  0  0  0999 V2000
    2.3738   -2.6592    2.0349 C   0  0  0  0  0
    1.5995   -1.4281    2.5228 C   0  0  0  0  0
    1.2439   -0.6633    1.2988 N   0  0  0  0  0
    1.9653   -1.3225    0.1817 C   0  0  0  0  0
    3.1195   -2.1184    0.8172 C   0  0  0  0  0
    4.3329   -1.2877    1.2439 C   0  0  0  0  0
    5.2343   -1.8331    1.8609 O   0  0  0  0  0
    4.4549    0.0304    0.9539 O   0  0  0  0  0
    3.5826   -3.1911   -0.0727 N   0  0  0  0  0
   -0.2205   -0.6373    1.0921 C   0  0  0  0  0
   -0.6040    0.1134   -0.1648 C   0  0  0  0  0
   -0.2574    1.4691   -0.2943 C   0  0  0  0  0
   -0.6109    2.1816   -1.4430 C   0  0  0  0  0
   -1.3122    1.5510   -2.4726 C   0  0  0  0  0
   -1.6628    0.2040   -2.3574 C   0  0  0  0  0
   -1.3144   -0.5221   -1.2078 C   0  0  0  0  0
   -1.6606   -1.8235   -1.1038 O   0  0  0  0  0
    2.4274   -0.5711    3.4543 C   0  0  0  0  0
    2.6552    0.6007    3.1870 O   0  0  0  0  0
    2.9052   -1.1039    4.5990 O   0  0  0  0  0
    4.4572   -0.9501   -2.7463 Cl  0  0  0  0  0
    1.2862   -2.5128   -3.9378 Cl  0  0  0  0  0
    2.9826   -3.1841    2.8021 H   0  0  0  0  0
    1.6122   -3.3888    1.6701 H   0  0  0  0  0
    0.7194   -1.7566    3.1229 H   0  0  0  0  0
    1.2805   -2.0556   -0.3074 H   0  0  0  0  0
    2.2691   -0.6167   -0.6183 H   0  0  0  0  0
    3.7899    0.5334    0.4705 H   0  0  0  0  0
    4.2555   -3.8118    0.4343 H   0  0  0  0  0
    2.7841   -3.7883   -0.3893 H   0  0  0  0  0
   -0.7023   -0.1247    1.9535 H   0  0  0  0  0
   -0.6130   -1.6786    1.0739 H   0  0  0  0  0
    0.2841    1.9710    0.4980 H   0  0  0  0  0
   -0.3431    3.2265   -1.5355 H   0  0  0  0  0
   -1.5856    2.1054   -3.3607 H   0  0  0  0  0
   -2.2073   -0.2758   -3.1608 H   0  0  0  0  0
   -2.1502   -2.2797   -1.8029 H   0  0  0  0  0
    3.4415   -0.5796    5.2105 H   0  0  0  0  0
    4.6933    0.3312   -2.3068 H   0  0  0  0  0
    1.9939   -3.0929   -2.9110 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  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 28  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 17 37  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 38  1  0  0  0
 21 39  1  0  0  0
 22 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL540015

>  <PubChem CID>
10473247

>  <Formula>
C13H18Cl2N2O5

>  <Molecular Weight>
353.196000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1C(N(CC1(C(=O)O)N)CC2=CC=CC=C2O)C(=O)O.Cl.Cl

>  <Isomeric SMILES>
C1[C@@H](N(C[C@]1(C(=O)O)N)CC2=CC=CC=C2O)C(=O)O.Cl.Cl

>  <InChI Std. ID>
InChI=1S/C13H16N2O5.2ClH/c14-13(12(19)20)5-9(11(17)18)15(7-13)6-8-3-1-2-4-10(8)16;;/h1-4,9,16H,5-7,14H2,(H,17,18)(H,19,20);2*1H/t9-,13-;;/m1../s1

>  <InChI Key>
LIMPMGWGIUKFMF-LLCUTAAJSA-N

