
 CHEMBL368556

 31 32  0  0  0  0  0  0  0  0999 V2000
   -1.0206   -1.3796    0.8244 C   0  0  0  0  0
    0.3592   -1.1709    0.7180 C   0  0  0  0  0
    0.8804   -0.1289   -0.0666 C   0  0  0  0  0
   -0.0278    0.6813   -0.7601 C   0  0  0  0  0
   -1.4016    0.4818   -0.6353 C   0  0  0  0  0
   -1.9077   -0.5437    0.1519 C   0  0  0  0  0
   -2.2271    1.3295   -1.3152 O   0  0  0  0  0
    2.3321    0.0680   -0.1603 C   0  0  0  0  0
    3.0907    1.1744   -0.2307 C   0  0  0  0  0
    4.4669    0.9601   -0.2609 O   0  0  0  0  0
    4.5746   -0.4334   -0.1061 N   0  0  0  0  0
    3.3385   -1.0157   -0.1681 C   0  0  0  0  0
    3.1207   -2.2146   -0.2223 O   0  0  0  0  0
    2.6913    2.6221   -0.2151 C   0  0  0  0  0
    3.1223    3.3913   -1.4747 C   0  0  0  0  0
    2.3956    2.8550   -2.7148 C   0  0  0  0  0
    2.6860    1.8540   -3.3477 O   0  0  0  0  0
    1.3044    3.5785   -3.0531 O   0  0  0  0  0
    2.8428    4.8437   -1.2955 N   0  0  0  0  0
   -1.3956   -2.1986    1.4320 H   0  0  0  0  0
    1.0241   -1.8440    1.2570 H   0  0  0  0  0
    0.3114    1.4737   -1.4165 H   0  0  0  0  0
   -2.9755   -0.7129    0.2460 H   0  0  0  0  0
   -3.1462    1.1024   -1.0986 H   0  0  0  0  0
    5.4237   -0.9104   -0.3741 H   0  0  0  0  0
    3.1686    3.0813    0.6620 H   0  0  0  0  0
    1.6146    2.7360   -0.0525 H   0  0  0  0  0
    4.1992    3.2917   -1.6522 H   0  0  0  0  0
    0.9249    3.0953   -3.8181 H   0  0  0  0  0
    1.8252    4.9624   -1.3370 H   0  0  0  0  0
    3.1797    5.3361   -2.1249 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 23  1  0  0  0
  7 24  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 29  1  0  0  0
 19 30  1  0  0  0
 19 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL368556

>  <PubChem CID>
44385667

>  <Formula>
C12H12N2O5

>  <Molecular Weight>
264.237000

>  <IUPAC Name>
(2S)-2-amino-3-[4-(3-hydroxyphenyl)-3-oxo-1,2-oxazol-5-yl]propanoic acid

>  <XlogP>
-2.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC(=CC(=C1)O)C2=C(ONC2=O)CC(C(=O)O)N

>  <Isomeric SMILES>
C1=CC(=CC(=C1)O)C2=C(ONC2=O)C[C@@H](C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C12H12N2O5/c13-8(12(17)18)5-9-10(11(16)14-19-9)6-2-1-3-7(15)4-6/h1-4,8,15H,5,13H2,(H,14,16)(H,17,18)/t8-/m0/s1

>  <InChI Key>
GQMGXQFOFZCRPO-QMMMGPOBSA-N

