
 CHEMBL543603

 44 44  0  0  0  0  0  0  0  0999 V2000
    5.7909   -1.1871    0.7677 C   0  0  0  0  0
    5.8860    0.2733    1.2004 C   0  0  0  0  0
    7.3441    0.7554    1.1934 C   0  0  0  0  0
    7.5062    2.2004    1.6913 C   0  0  0  0  0
    6.8570    3.2478    0.7705 C   0  0  0  0  0
    7.1105    4.6623    1.3130 C   0  0  0  0  0
    6.5578    5.7368    0.4125 C   0  0  0  0  0
    5.2329    6.0519    0.1046 C   0  0  0  0  0
    5.2383    7.0826   -0.7208 O   0  0  0  0  0
    6.4532    7.4709   -0.9760 N   0  0  0  0  0
    7.2926    6.6652   -0.2890 C   0  0  0  0  0
    8.5061    6.7664   -0.3073 O   0  0  0  0  0
    3.9769    5.3800    0.6271 C   0  0  0  0  0
    3.0938    6.3460    1.4400 C   0  0  0  0  0
    2.4161    7.3905    0.5385 C   0  0  0  0  0
    1.6190    6.7235   -0.5021 N   0  0  0  0  0
    2.4507    5.8589   -1.3537 C   0  0  0  0  0
    3.1293    4.7683   -0.5058 C   0  0  0  0  0
    2.0242    0.2536    0.8594 Br  0  0  0  0  0
    4.7303   -1.5145    0.7893 H   0  0  0  0  0
    6.3745   -1.8339    1.4570 H   0  0  0  0  0
    6.1801   -1.3091   -0.2654 H   0  0  0  0  0
    5.4689    0.3689    2.2267 H   0  0  0  0  0
    5.2717    0.8811    0.5049 H   0  0  0  0  0
    7.7736    0.6630    0.1717 H   0  0  0  0  0
    7.9294    0.0996    1.8754 H   0  0  0  0  0
    8.5966    2.4142    1.7456 H   0  0  0  0  0
    7.0872    2.2837    2.7182 H   0  0  0  0  0
    5.7705    3.0618    0.6928 H   0  0  0  0  0
    7.3021    3.1621   -0.2452 H   0  0  0  0  0
    8.2110    4.8002    1.3930 H   0  0  0  0  0
    6.6755    4.7792    2.3288 H   0  0  0  0  0
    6.7097    8.2680   -1.5989 H   0  0  0  0  0
    4.2908    4.5688    1.3127 H   0  0  0  0  0
    3.6884    6.8389    2.2394 H   0  0  0  0  0
    2.2878    5.7560    1.9307 H   0  0  0  0  0
    1.7461    8.0183    1.1646 H   0  0  0  0  0
    3.1614    8.0713    0.0775 H   0  0  0  0  0
    1.1695    7.4550   -1.1009 H   0  0  0  0  0
    1.8052    5.3694   -2.1143 H   0  0  0  0  0
    3.1980    6.4662   -1.9057 H   0  0  0  0  0
    2.3233    4.1515   -0.0498 H   0  0  0  0  0
    3.7493    4.1001   -1.1419 H   0  0  0  0  0
    1.8348   -0.0612   -0.6248 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  2  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL543603

>  <PubChem CID>
45260927

>  <Formula>
C14H25BrN2O2

>  <Molecular Weight>
333.270000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCC1=C(ONC1=O)C2CCNCC2.Br

>  <Isomeric SMILES>
CCCCCCC1=C(ONC1=O)C2CCNCC2.Br

>  <InChI Std. ID>
InChI=1S/C14H24N2O2.BrH/c1-2-3-4-5-6-12-13(18-16-14(12)17)11-7-9-15-10-8-11;/h11,15H,2-10H2,1H3,(H,16,17);1H

>  <InChI Key>
GKEZEXQIUIXYNR-UHFFFAOYSA-N

