
 CHEMBL553129

 29 29  0  0  0  0  0  0  0  0999 V2000
    1.1743    0.1742    0.5444 C   0  0  0  0  0
    2.6201    0.2405    0.1498 C   0  0  0  0  0
    3.4450    1.3390   -0.1155 C   0  0  0  0  0
    4.6461    0.8832   -0.4245 O   0  0  0  0  0
    4.6761   -0.4171   -0.3837 N   0  0  0  0  0
    3.4436   -0.8449   -0.0331 C   0  0  0  0  0
    3.1345   -2.0165    0.0939 O   0  0  0  0  0
    3.1306    2.8158   -0.0861 C   0  0  0  0  0
    2.7196    3.2954    1.3170 C   0  0  0  0  0
    2.4427    4.8064    1.2841 C   0  0  0  0  0
    1.4008    5.1301    0.2968 N   0  0  0  0  0
    1.8054    4.7175   -1.0565 C   0  0  0  0  0
    2.0569    3.2030   -1.1183 C   0  0  0  0  0
    1.3122   -2.3530    4.0147 Br  0  0  0  0  0
    0.7050    1.1675    0.6341 H   0  0  0  0  0
    1.0850   -0.3375    1.5245 H   0  0  0  0  0
    0.6126   -0.4054   -0.2174 H   0  0  0  0  0
    5.5145   -1.0045   -0.5895 H   0  0  0  0  0
    4.0674    3.3521   -0.3614 H   0  0  0  0  0
    3.5296    3.0816    2.0477 H   0  0  0  0  0
    1.8022    2.7793    1.6611 H   0  0  0  0  0
    2.1160    5.1435    2.2912 H   0  0  0  0  0
    3.3766    5.3569    1.0328 H   0  0  0  0  0
    0.5053    4.6539    0.5587 H   0  0  0  0  0
    1.0072    4.9887   -1.7804 H   0  0  0  0  0
    2.7270    5.2665   -1.3523 H   0  0  0  0  0
    1.1015    2.6819   -0.9134 H   0  0  0  0  0
    2.3895    2.9226   -2.1413 H   0  0  0  0  0
    2.0734   -2.6205    2.7165 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  6  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 19  1  0  0  0
  9 10  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
 10 11  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 12 26  1  0  0  0
 13 27  1  0  0  0
 13 28  1  0  0  0
 14 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL553129

>  <PubChem CID>
45260841

>  <Formula>
C9H15BrN2O2

>  <Molecular Weight>
263.135000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(ONC1=O)C2CCNCC2.Br

>  <Isomeric SMILES>
CC1=C(ONC1=O)C2CCNCC2.Br

>  <InChI Std. ID>
InChI=1S/C9H14N2O2.BrH/c1-6-8(13-11-9(6)12)7-2-4-10-5-3-7;/h7,10H,2-5H2,1H3,(H,11,12);1H

>  <InChI Key>
HXCNRNHIVLVLTB-UHFFFAOYSA-N

