
 CHEMBL543365

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.8122   -1.0106    0.2853 C   0  0  0  0  0
    3.3830    0.0838   -0.6883 C   0  0  0  0  0
    3.6093    1.4563   -0.1039 C   0  0  0  0  0
    2.6869    2.4655    0.1871 C   0  0  0  0  0
    3.3496    3.4939    0.6855 O   0  0  0  0  0
    4.6254    3.2450    0.7418 N   0  0  0  0  0
    4.8213    1.9983    0.2618 C   0  0  0  0  0
    5.9120    1.4629    0.1726 O   0  0  0  0  0
    1.1812    2.4369   -0.0163 C   0  0  0  0  0
    0.4085    2.5755    1.3092 C   0  0  0  0  0
    0.5137    4.0014    1.8801 C   0  0  0  0  0
    0.0355    4.9952    0.9048 N   0  0  0  0  0
    0.7990    4.9342   -0.3522 C   0  0  0  0  0
    0.7036    3.5342   -0.9871 C   0  0  0  0  0
   -1.5811   -1.0130    2.1407 Br  0  0  0  0  0
    3.2232   -0.9397    1.2250 H   0  0  0  0  0
    3.6338   -2.0064   -0.1724 H   0  0  0  0  0
    4.8926   -0.9272    0.5262 H   0  0  0  0  0
    2.3179   -0.0830   -0.9348 H   0  0  0  0  0
    3.9654   -0.0074   -1.6299 H   0  0  0  0  0
    5.3503    3.9075    1.0962 H   0  0  0  0  0
    0.9122    1.4589   -0.4565 H   0  0  0  0  0
    0.7638    1.8247    2.0480 H   0  0  0  0  0
   -0.6675    2.3715    1.1118 H   0  0  0  0  0
   -0.1034    4.0684    2.8018 H   0  0  0  0  0
    1.5558    4.2381    2.1758 H   0  0  0  0  0
   -0.9789    4.8268    0.7047 H   0  0  0  0  0
    0.3907    5.6836   -1.0640 H   0  0  0  0  0
    1.8539    5.2185   -0.1630 H   0  0  0  0  0
    1.2769    3.4907   -1.9386 H   0  0  0  0  0
   -0.3666    3.3485   -1.2288 H   0  0  0  0  0
   -0.2577   -1.6984    2.4813 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  2 20  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  7  8  2  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 22  1  0  0  0
 10 11  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 13 29  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 15 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL543365

>  <PubChem CID>
45260925

>  <Formula>
C10H17BrN2O2

>  <Molecular Weight>
277.162000

>  <IUPAC Name>
4-ethyl-5-piperidin-4-yl-1,2-oxazol-3-one;hydrobromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC1=C(ONC1=O)C2CCNCC2.Br

>  <Isomeric SMILES>
CCC1=C(ONC1=O)C2CCNCC2.Br

>  <InChI Std. ID>
InChI=1S/C10H16N2O2.BrH/c1-2-8-9(14-12-10(8)13)7-3-5-11-6-4-7;/h7,11H,2-6H2,1H3,(H,12,13);1H

>  <InChI Key>
PTJZLQCGGWIPMN-UHFFFAOYSA-N

