
 CHEMBL1192583

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.9003    0.1209    0.0308 C   0  0  0  0  0
    2.4479    0.0702    0.0264 C   0  0  0  0  0
    2.9167   -1.3125   -0.4940 C   0  0  0  0  0
    2.6580   -1.5047   -1.9895 C   0  0  0  0  0
    3.2531   -0.4335   -2.7875 N   0  0  0  0  0
    2.7346    0.8760   -2.3938 C   0  0  0  0  0
    2.9967    1.1716   -0.9161 C   0  0  0  0  0
    3.0018    0.2915    1.4300 C   0  0  0  0  0
    2.3418    0.5050    2.5700 C   0  0  0  0  0
    3.3858    0.6128    3.5801 C   0  0  0  0  0
    3.1937    0.6907    4.7789 O   0  0  0  0  0
    4.5844    0.5854    2.9251 N   0  0  0  0  0
    4.3916    0.2760    1.5609 O   0  0  0  0  0
    0.4707   -0.0345   -0.9629 H   0  0  0  0  0
    0.5355    1.0925    0.3848 H   0  0  0  0  0
    0.4790   -0.6542    0.6821 H   0  0  0  0  0
    2.4223   -2.1177    0.0648 H   0  0  0  0  0
    3.9943   -1.4383   -0.3200 H   0  0  0  0  0
    3.0933   -2.4589   -2.3079 H   0  0  0  0  0
    1.5851   -1.5779   -2.1991 H   0  0  0  0  0
    4.2654   -0.4434   -2.6555 H   0  0  0  0  0
    3.2254    1.6427   -3.0042 H   0  0  0  0  0
    1.6662    0.9431   -2.6271 H   0  0  0  0  0
    4.0820    1.2796   -0.7824 H   0  0  0  0  0
    2.5602    2.1454   -0.6589 H   0  0  0  0  0
    1.2908    0.5590    2.7782 H   0  0  0  0  0
    5.4605    0.3673    3.3760 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  6 22  1  0  0  0
  6 23  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1192583

>  <PubChem CID>
11118898

>  <Formula>
C9H14N2O2

>  <Molecular Weight>
182.223000

>  <IUPAC Name>
5-(4-methylpiperidin-4-yl)-1,2-oxazol-3-one

>  <XlogP>
0.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1(CCNCC1)C2=CC(=O)NO2

>  <Isomeric SMILES>
CC1(CCNCC1)C2=CC(=O)NO2

>  <InChI Std. ID>
InChI=1S/C9H14N2O2/c1-9(2-4-10-5-3-9)7-6-8(12)11-13-7/h6,10H,2-5H2,1H3,(H,11,12)

>  <InChI Key>
JEGDFKOGLTVGEE-UHFFFAOYSA-N

