
 CHEMBL2312685

 30 29  0  0  0  0  0  0  0  0999 V2000
    1.3898   -2.1389   -1.8806 C   0  0  0  0  0
    0.6642   -2.5484   -0.5945 C   0  0  0  0  0
   -0.5135   -1.6552   -0.1515 C   0  0  0  0  0
   -1.6447   -1.5880   -1.1955 C   0  0  0  0  0
   -2.7973   -0.6327   -0.8349 C   0  0  0  0  0
   -3.7568   -0.5158   -2.0275 C   0  0  0  0  0
   -4.8442   -1.0597   -2.1394 O   0  0  0  0  0
   -3.2962    0.2974   -2.9970 O   0  0  0  0  0
   -3.5469   -1.0960    0.3514 N   0  0  0  0  0
   -1.0235   -2.2281    1.1561 C   0  0  0  0  0
   -1.5094   -3.3352    1.3220 O   0  0  0  0  0
   -0.8560   -1.3827    2.1918 O   0  0  0  0  0
    2.0510   -0.7651   -1.7953 C   0  0  0  0  0
    2.7627   -0.4783   -3.0353 N   0  0  0  0  0
    2.1599   -2.8952   -2.0823 H   0  0  0  0  0
    0.7004   -2.1771   -2.7317 H   0  0  0  0  0
    1.4002   -2.5962    0.2199 H   0  0  0  0  0
    0.3046   -3.5783   -0.7268 H   0  0  0  0  0
   -0.1447   -0.6403    0.0383 H   0  0  0  0  0
   -2.0444   -2.5943   -1.3804 H   0  0  0  0  0
   -1.2244   -1.2531   -2.1504 H   0  0  0  0  0
   -2.4131    0.3696   -0.6148 H   0  0  0  0  0
   -4.0057    0.2925   -3.6723 H   0  0  0  0  0
   -3.9204   -2.0291    0.1520 H   0  0  0  0  0
   -4.3790   -0.5122    0.4588 H   0  0  0  0  0
   -1.3134   -1.8374    2.9284 H   0  0  0  0  0
    2.7546   -0.7344   -0.9558 H   0  0  0  0  0
    1.3017    0.0162   -1.6362 H   0  0  0  0  0
    3.4788   -1.1864   -3.1940 H   0  0  0  0  0
    3.2571    0.4091   -2.9455 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  1  0  0  0
 13 27  1  0  0  0
 13 28  1  0  0  0
 14 29  1  0  0  0
 14 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2312685

>  <PubChem CID>
71574840

>  <Formula>
C8H16N2O4

>  <Molecular Weight>
204.226000

>  <IUPAC Name>
(2S,4R)-2-amino-4-(3-aminopropyl)pentanedioic acid

>  <XlogP>
-6.800

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C8H16N2O4/c9-3-1-2-5(7(11)12)4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6+/m1/s1

>  <InChI Key>
APZMCUMLPRUVCO-RITPCOANSA-N

