
 CHEMBL197629

 24 24  0  0  0  0  0  0  0  0999 V2000
   -0.0449    1.2587    0.1764 C   0  0  0  0  0
   -1.0671    0.1685   -0.0740 C   0  0  0  0  0
   -0.3566   -1.0671    0.1156 O   0  0  0  0  0
    1.0233   -0.8234   -0.0943 N   0  0  0  0  0
    1.1735    0.4612   -0.0746 C   0  0  0  0  0
    2.5013    1.1612   -0.2211 C   0  0  0  0  0
    2.7483    2.2286    0.3042 O   0  0  0  0  0
    3.3512    0.5229   -1.0251 O   0  0  0  0  0
   -1.6602    0.2171   -1.4913 C   0  0  0  0  0
   -2.6183   -0.9467   -1.7825 C   0  0  0  0  0
   -3.9128   -0.8554   -0.9599 C   0  0  0  0  0
   -4.1718   -0.0672   -0.0665 O   0  0  0  0  0
   -4.8292   -1.7756   -1.3410 O   0  0  0  0  0
   -2.9600   -0.9403   -3.2271 N   0  0  0  0  0
   -0.0424    1.5809    1.2219 H   0  0  0  0  0
   -0.1360    2.1224   -0.4848 H   0  0  0  0  0
   -1.8558    0.2276    0.6808 H   0  0  0  0  0
    4.1656    1.0650   -1.0270 H   0  0  0  0  0
   -0.8378    0.1765   -2.2188 H   0  0  0  0  0
   -2.1725    1.1773   -1.6349 H   0  0  0  0  0
   -2.1385   -1.9024   -1.5452 H   0  0  0  0  0
   -5.5865   -1.6244   -0.7368 H   0  0  0  0  0
   -3.4736   -0.0876   -3.4488 H   0  0  0  0  0
   -3.6243   -1.7038   -3.3834 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 18  1  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 10 21  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 22  1  0  0  0
 14 23  1  0  0  0
 14 24  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL197629

>  <PubChem CID>
4628822

>  <Formula>
C7H10N2O5

>  <Molecular Weight>
202.166000

>  <IUPAC Name>
5-(2-amino-2-carboxyethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

>  <XlogP>
-3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1C(ON=C1C(=O)O)CC(C(=O)O)N

>  <Isomeric SMILES>
C1C(ON=C1C(=O)O)CC(C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C7H10N2O5/c8-4(6(10)11)1-3-2-5(7(12)13)9-14-3/h3-4H,1-2,8H2,(H,10,11)(H,12,13)

>  <InChI Key>
AUXNPKGXCSBLJK-UHFFFAOYSA-N

