
 CHEMBL292553

 38 39  0  0  0  0  0  0  0  0999 V2000
   -0.7463   -1.1974    0.0589 C   0  0  0  0  0
   -1.1592    0.2533    0.3162 C   0  0  0  0  0
   -0.0147    1.0690   -0.1744 N   0  0  0  0  0
    1.1857    0.2852    0.1995 C   0  0  0  0  0
    0.7810   -1.2028    0.2170 C   0  0  0  0  0
    1.1628   -1.8640    1.5575 C   0  0  0  0  0
    1.3919   -1.3150    2.6213 O   0  0  0  0  0
    1.1721   -3.2186    1.4866 O   0  0  0  0  0
    1.4302   -1.9555   -0.8894 N   0  0  0  0  0
   -0.0635    1.3161   -1.6264 C   0  0  0  0  0
   -1.0978    2.3903   -2.0043 C   0  0  0  0  0
   -1.0877    2.6548   -3.4920 C   0  0  0  0  0
   -1.8877    1.8935   -4.3548 C   0  0  0  0  0
   -1.8513    2.1163   -5.7320 C   0  0  0  0  0
   -1.0142    3.0982   -6.2587 C   0  0  0  0  0
   -0.2127    3.8585   -5.4093 C   0  0  0  0  0
   -0.2470    3.6373   -4.0319 C   0  0  0  0  0
   -1.4369    0.4986    1.8073 C   0  0  0  0  0
   -1.8777   -0.3286    2.5927 O   0  0  0  0  0
   -1.2328    1.7662    2.2129 O   0  0  0  0  0
   -1.2414   -1.9103    0.7272 H   0  0  0  0  0
   -1.0385   -1.4710   -0.9631 H   0  0  0  0  0
   -2.0976    0.4895   -0.1964 H   0  0  0  0  0
    2.0362    0.4841   -0.4648 H   0  0  0  0  0
    1.5124    0.6317    1.1868 H   0  0  0  0  0
    1.4262   -3.4917    2.3929 H   0  0  0  0  0
    1.0341   -1.6712   -1.7831 H   0  0  0  0  0
    1.2046   -2.9460   -0.7664 H   0  0  0  0  0
   -0.2480    0.3928   -2.1894 H   0  0  0  0  0
    0.9179    1.6841   -1.9550 H   0  0  0  0  0
   -0.8859    3.3237   -1.4666 H   0  0  0  0  0
   -2.1100    2.0938   -1.7066 H   0  0  0  0  0
   -2.5445    1.1223   -3.9594 H   0  0  0  0  0
   -2.4760    1.5233   -6.3951 H   0  0  0  0  0
   -0.9860    3.2710   -7.3314 H   0  0  0  0  0
    0.4412    4.6238   -5.8195 H   0  0  0  0  0
    0.3880    4.2350   -3.3812 H   0  0  0  0  0
   -1.4253    1.7519    3.1715 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  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  2  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 36  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
M  END

>  <Chemical Name>
CHEMBL292553

>  <PubChem CID>
44302930

>  <Formula>
C14H18N2O4

>  <Molecular Weight>
278.308000

>  <IUPAC Name>
(2R,4R)-4-amino-1-(2-phenylethyl)pyrrolidine-2,4-dicarboxylic acid

>  <XlogP>
-4.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C(N(CC1(C(=O)O)N)CCC2=CC=CC=C2)C(=O)O

>  <Isomeric SMILES>
C1[C@@H](N(C[C@]1(C(=O)O)N)CCC2=CC=CC=C2)C(=O)O

>  <InChI Std. ID>
InChI=1S/C14H18N2O4/c15-14(13(19)20)8-11(12(17)18)16(9-14)7-6-10-4-2-1-3-5-10/h1-5,11H,6-9,15H2,(H,17,18)(H,19,20)/t11-,14-/m1/s1

>  <InChI Key>
IMJOFZFQWDCAMA-BXUZGUMPSA-N

