
 CHEMBL59830

 28 28  0  0  0  0  0  0  0  0999 V2000
    1.7623   -0.1709   -1.4281 C   0  0  0  0  0
    2.2214    0.2025   -0.0235 C   0  0  0  0  0
    3.0159    1.4318    0.0011 N   0  0  0  0  0
    2.2739    2.6302   -0.4318 C   0  0  0  0  0
    3.0817    3.7969    0.1556 C   0  0  0  0  0
    3.4328    3.2471    1.5404 C   0  0  0  0  0
    3.5500    1.7300    1.3511 C   0  0  0  0  0
    5.0092    1.2829    1.4142 C   0  0  0  0  0
    5.9860    1.8980    1.0102 O   0  0  0  0  0
    5.1549    0.0536    1.9534 O   0  0  0  0  0
    2.2278    5.0619    0.2598 C   0  0  0  0  0
    1.0834    5.2200   -0.1351 O   0  0  0  0  0
    2.8778    6.0802    0.8718 O   0  0  0  0  0
    4.3013    4.0792   -0.6440 N   0  0  0  0  0
    1.2516   -1.1394   -1.4083 H   0  0  0  0  0
    2.6123   -0.2529   -2.1133 H   0  0  0  0  0
    1.0593    0.5636   -1.8336 H   0  0  0  0  0
    2.8305   -0.6268    0.3558 H   0  0  0  0  0
    1.3467    0.2858    0.6338 H   0  0  0  0  0
    1.2511    2.6239   -0.0315 H   0  0  0  0  0
    2.2098    2.6897   -1.5244 H   0  0  0  0  0
    4.3327    3.7106    1.9612 H   0  0  0  0  0
    2.6137    3.4593    2.2414 H   0  0  0  0  0
    2.9916    1.2374    2.1576 H   0  0  0  0  0
    6.1134   -0.1280    1.8601 H   0  0  0  0  0
    2.2460    6.8267    0.8103 H   0  0  0  0  0
    4.8527    3.2174   -0.7001 H   0  0  0  0  0
    4.8824    4.7400   -0.1258 H   0  0  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  2 19  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  4 21  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6 22  1  0  0  0
  6 23  1  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 25  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 26  1  0  0  0
 14 27  1  0  0  0
 14 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL59830

>  <PubChem CID>
44302837

>  <Formula>
C8H14N2O4

>  <Molecular Weight>
202.210000

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

>  <XlogP>
-5.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCN1CC(CC1C(=O)O)(C(=O)O)N

>  <Isomeric SMILES>
CCN1C[C@](C[C@@H]1C(=O)O)(C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C8H14N2O4/c1-2-10-4-8(9,7(13)14)3-5(10)6(11)12/h5H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,8-/m1/s1

>  <InChI Key>
IDVBYGZWDIPMSF-SVGQVSJJSA-N

