
 CHEMBL315268

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.7900    0.4151   -2.6084 C   0  0  0  0  0
    3.8697    0.1780   -1.1421 C   0  0  0  0  0
    3.5296    1.0027   -0.1492 C   0  0  0  0  0
    3.8127    0.2232    1.0584 C   0  0  0  0  0
    3.5392    0.5569    2.1969 O   0  0  0  0  0
    4.4203   -0.9353    0.6584 N   0  0  0  0  0
    4.3829   -1.0516   -0.7485 O   0  0  0  0  0
    2.9278    2.3597   -0.1198 C   0  0  0  0  0
    3.9814    3.4314    0.1833 C   0  0  0  0  0
    3.3883    4.8440    0.2186 C   0  0  0  0  0
    2.4971    5.0273    1.4544 C   0  0  0  0  0
    1.3239    4.7058    1.5488 O   0  0  0  0  0
    3.1463    5.5623    2.5131 O   0  0  0  0  0
    4.4988    5.8297    0.2279 N   0  0  0  0  0
    3.4419    1.4241   -2.8471 H   0  0  0  0  0
    3.1026   -0.2997   -3.0710 H   0  0  0  0  0
    4.7772    0.2880   -3.0644 H   0  0  0  0  0
    4.4734   -1.7622    1.2341 H   0  0  0  0  0
    2.1301    2.3763    0.6309 H   0  0  0  0  0
    2.4466    2.5822   -1.0793 H   0  0  0  0  0
    4.7605    3.3820   -0.5901 H   0  0  0  0  0
    4.4715    3.2081    1.1406 H   0  0  0  0  0
    2.7810    5.0413   -0.6716 H   0  0  0  0  0
    2.4752    5.5562    3.2282 H   0  0  0  0  0
    4.9744    5.7387    1.1311 H   0  0  0  0  0
    4.0943    6.7668    0.2559 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 18  1  0  0  0
  8  9  1  0  0  0
  8 19  1  0  0  0
  8 20  1  0  0  0
  9 10  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 10 23  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 24  1  0  0  0
 14 25  1  0  0  0
 14 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL315268

>  <PubChem CID>
6604795

>  <Formula>
C8H12N2O4

>  <Molecular Weight>
200.194000

>  <IUPAC Name>
(2S)-2-amino-4-(5-methyl-3-oxo-1,2-oxazol-4-yl)butanoic acid

>  <XlogP>
-2.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C(=O)NO1)CCC(C(=O)O)N

>  <Isomeric SMILES>
CC1=C(C(=O)NO1)CC[C@@H](C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C8H12N2O4/c1-4-5(7(11)10-14-4)2-3-6(9)8(12)13/h6H,2-3,9H2,1H3,(H,10,11)(H,12,13)/t6-/m0/s1

>  <InChI Key>
NZDIZJGEDFARSV-LURJTMIESA-N

