
 CHEMBL2312682

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.7137    0.5750   -2.1658 C   0  0  0  0  0
    0.3339    1.6373   -1.1270 C   0  0  0  0  0
   -1.0596    1.4608   -0.4757 C   0  0  0  0  0
   -1.3038    2.5983    0.5360 C   0  0  0  0  0
   -2.4969    2.3873    1.4825 C   0  0  0  0  0
   -2.4510    3.4098    2.6392 C   0  0  0  0  0
   -1.4552    3.7218    3.2716 O   0  0  0  0  0
   -3.6866    3.9176    2.8916 O   0  0  0  0  0
   -3.8174    2.5252    0.8046 N   0  0  0  0  0
   -2.1262    1.4629   -1.5472 C   0  0  0  0  0
   -2.1548    2.1641   -2.5428 O   0  0  0  0  0
   -3.1143    0.5837   -1.2966 O   0  0  0  0  0
    0.8262   -0.7639   -1.5759 C   0  0  0  0  0
    0.8974   -1.8203   -1.1017 N   0  0  0  0  0
   -0.0070    0.5599   -2.9899 H   0  0  0  0  0
    1.6795    0.8502   -2.6065 H   0  0  0  0  0
    0.3829    2.6196   -1.6154 H   0  0  0  0  0
    1.0958    1.6460   -0.3360 H   0  0  0  0  0
   -1.0805    0.4963    0.0461 H   0  0  0  0  0
   -1.4181    3.5549    0.0076 H   0  0  0  0  0
   -0.3987    2.7064    1.1487 H   0  0  0  0  0
   -2.4543    1.3964    1.9489 H   0  0  0  0  0
   -4.2893    3.4852    2.2349 H   0  0  0  0  0
   -3.7511    3.2629    0.0946 H   0  0  0  0  0
   -3.9842    1.6638    0.2699 H   0  0  0  0  0
   -3.6911    0.6177   -2.0916 H   0  0  0  0  0
  1 13  1  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  2 18  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  4 21  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 23  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 26  1  0  0  0
 13 14  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL2312682

>  <PubChem CID>
71574837

>  <Formula>
C8H12N2O4

>  <Molecular Weight>
200.194000

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

>  <XlogP>
-3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C8H12N2O4/c9-3-1-2-5(7(11)12)4-6(10)8(13)14/h5-6H,1-2,4,10H2,(H,11,12)(H,13,14)/t5-,6+/m1/s1

>  <InChI Key>
LBUMBNGDQWIQCM-RITPCOANSA-N

