
 CHEMBL2312684

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.7180    0.4986    0.0106 C   0  0  0  0  0
    0.2304    0.8885    1.4100 C   0  0  0  0  0
   -1.2273    0.9389    1.4404 N   0  0  0  0  0
    2.2532    0.3887   -0.0700 C   0  0  0  0  0
    2.6969   -0.0814   -1.4713 C   0  0  0  0  0
    4.2061   -0.3580   -1.6096 C   0  0  0  0  0
    4.5298   -0.9445   -2.9948 C   0  0  0  0  0
    5.2729   -0.4565   -3.8312 O   0  0  0  0  0
    3.9438   -2.1365   -3.2179 O   0  0  0  0  0
    5.0046    0.8707   -1.4109 N   0  0  0  0  0
    2.8549    1.7376    0.2546 C   0  0  0  0  0
    2.6709    2.7787   -0.3545 O   0  0  0  0  0
    3.6263    1.7027    1.3583 O   0  0  0  0  0
    0.2738   -0.4654   -0.2693 H   0  0  0  0  0
    0.3588    1.2366   -0.7192 H   0  0  0  0  0
    0.6201    1.8689    1.7027 H   0  0  0  0  0
    0.5778    0.1566    2.1467 H   0  0  0  0  0
   -1.5565    1.6586    0.7965 H   0  0  0  0  0
   -1.5331    1.2348    2.3674 H   0  0  0  0  0
    2.5928   -0.3466    0.6711 H   0  0  0  0  0
    2.3866    0.6501   -2.2302 H   0  0  0  0  0
    2.1513   -1.0050   -1.7084 H   0  0  0  0  0
    4.5294   -1.0902   -0.8611 H   0  0  0  0  0
    4.2684   -2.3966   -4.1073 H   0  0  0  0  0
    4.7395    1.5489   -2.1319 H   0  0  0  0  0
    5.9816    0.6564   -1.6236 H   0  0  0  0  0
    4.0464    2.5874    1.3722 H   0  0  0  0  0
  1  4  1  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  2 17  1  0  0  0
  3 18  1  0  0  0
  3 19  1  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  5 22  1  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  6 23  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 24  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2312684

>  <PubChem CID>
71574839

>  <Formula>
C7H14N2O4

>  <Molecular Weight>
190.199000

>  <IUPAC Name>
(2S,4R)-2-amino-4-(2-aminoethyl)pentanedioic acid

>  <XlogP>
-6.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C(CN)C(CC(C(=O)O)N)C(=O)O

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

>  <InChI Std. ID>
InChI=1S/C7H14N2O4/c8-2-1-4(6(10)11)3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+/m1/s1

>  <InChI Key>
GCNPPUQKACZOES-UHNVWZDZSA-N

