
 CHEMBL262416

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.7900    0.4147   -2.6094 C   0  0  0  0  0
    3.8697    0.1774   -1.1432 C   0  0  0  0  0
    3.5297    1.0019   -0.1502 C   0  0  0  0  0
    3.8125    0.2220    1.0574 C   0  0  0  0  0
    3.5391    0.5556    2.1962 O   0  0  0  0  0
    4.4200   -0.9365    0.6572 N   0  0  0  0  0
    4.3826   -1.0524   -0.7498 O   0  0  0  0  0
    2.9284    2.3592   -0.1203 C   0  0  0  0  0
    3.9823    3.4306    0.1827 C   0  0  0  0  0
    3.3903    4.8435    0.2158 C   0  0  0  0  0
    2.4980    5.0289    1.4508 C   0  0  0  0  0
    1.3244    4.7074    1.5446 O   0  0  0  0  0
    3.1457    5.5657    2.5093 O   0  0  0  0  0
    4.5010    5.8288    0.2254 N   0  0  0  0  0
    3.4421    1.4239   -2.8479 H   0  0  0  0  0
    3.1025   -0.2999   -3.0721 H   0  0  0  0  0
    4.7771    0.2875   -3.0655 H   0  0  0  0  0
    4.4728   -1.7636    1.2327 H   0  0  0  0  0
    2.1308    2.3760    0.6307 H   0  0  0  0  0
    2.4470    2.5820   -1.0797 H   0  0  0  0  0
    4.7620    3.3800   -0.5898 H   0  0  0  0  0
    4.4714    3.2079    1.1407 H   0  0  0  0  0
    2.7837    5.0403   -0.6747 H   0  0  0  0  0
    2.4736    5.5608    3.2235 H   0  0  0  0  0
    4.9755    5.7387    1.1293 H   0  0  0  0  0
    4.0970    6.7661    0.2518 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>
CHEMBL262416

>  <PubChem CID>
10774389

>  <Formula>
C8H12N2O4

>  <Molecular Weight>
200.194000

>  <IUPAC Name>
(2R)-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-/m1/s1

>  <InChI Key>
NZDIZJGEDFARSV-ZCFIWIBFSA-N

