
 CHEMBL555167

 50 50  0  0  0  0  0  0  0  0999 V2000
    3.3578   -2.9333   -0.5123 C   0  0  0  0  0
    4.7347   -2.3145   -0.2890 C   0  0  0  0  0
    4.6876   -0.7904   -0.4438 C   0  0  0  0  0
    6.0719   -0.1706   -0.2170 C   0  0  0  0  0
    6.0145    1.3560   -0.3421 C   0  0  0  0  0
    7.3904    1.9856   -0.0922 C   0  0  0  0  0
    7.3072    3.5137   -0.1657 C   0  0  0  0  0
    8.6589    4.1635    0.1537 C   0  0  0  0  0
    8.5275    5.6621    0.1642 C   0  0  0  0  0
    8.6357    6.5458    1.2380 C   0  0  0  0  0
    8.4692    7.7734    0.7763 O   0  0  0  0  0
    8.2473    7.7628   -0.5059 N   0  0  0  0  0
    8.2732    6.4756   -0.9159 C   0  0  0  0  0
    8.1078    6.1193   -2.0688 O   0  0  0  0  0
    8.8969    6.2082    2.6970 C   0  0  0  0  0
    9.0102    7.4721    3.5785 C   0  0  0  0  0
    7.6480    8.1843    3.7248 C   0  0  0  0  0
    6.6281    7.2739    4.2659 N   0  0  0  0  0
    6.4668    6.0831    3.4182 C   0  0  0  0  0
    7.7916    5.3139    3.3048 C   0  0  0  0  0
   -0.3407    3.1433    0.6706 Br  0  0  0  0  0
    3.4203   -4.0350   -0.3895 H   0  0  0  0  0
    2.9959   -2.7094   -1.5384 H   0  0  0  0  0
    2.6302   -2.5342    0.2264 H   0  0  0  0  0
    5.4464   -2.7446   -1.0269 H   0  0  0  0  0
    5.0817   -2.5743    0.7351 H   0  0  0  0  0
    3.9722   -0.3721    0.2987 H   0  0  0  0  0
    4.3330   -0.5328   -1.4663 H   0  0  0  0  0
    6.7875   -0.5773   -0.9652 H   0  0  0  0  0
    6.4283   -0.4385    0.8023 H   0  0  0  0  0
    5.2938    1.7500    0.4088 H   0  0  0  0  0
    5.6590    1.6345   -1.3586 H   0  0  0  0  0
    8.1182    1.6137   -0.8465 H   0  0  0  0  0
    7.7422    1.6913    0.9214 H   0  0  0  0  0
    6.5602    3.8642    0.5810 H   0  0  0  0  0
    6.9657    3.8219   -1.1777 H   0  0  0  0  0
    9.4294    3.8644   -0.5890 H   0  0  0  0  0
    9.0092    3.8089    1.1427 H   0  0  0  0  0
    8.0841    8.6107   -1.0932 H   0  0  0  0  0
    9.8678    5.6676    2.7282 H   0  0  0  0  0
    9.7727    8.1691    3.1685 H   0  0  0  0  0
    9.3462    7.1668    4.5942 H   0  0  0  0  0
    7.7622    9.0526    4.4085 H   0  0  0  0  0
    7.2963    8.5860    2.7529 H   0  0  0  0  0
    6.9004    6.9784    5.2330 H   0  0  0  0  0
    5.6978    5.4186    3.8677 H   0  0  0  0  0
    6.1043    6.3795    2.4092 H   0  0  0  0  0
    8.1021    4.9977    4.3251 H   0  0  0  0  0
    7.6308    4.3909    2.7203 H   0  0  0  0  0
    0.8349    2.2084    0.9558 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL555167

>  <PubChem CID>
45260945

>  <Formula>
C16H29BrN2O2

>  <Molecular Weight>
361.324000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCCCC1=C(ONC1=O)C2CCNCC2.Br

>  <Isomeric SMILES>
CCCCCCCCC1=C(ONC1=O)C2CCNCC2.Br

>  <InChI Std. ID>
InChI=1S/C16H28N2O2.BrH/c1-2-3-4-5-6-7-8-14-15(20-18-16(14)19)13-9-11-17-12-10-13;/h13,17H,2-12H2,1H3,(H,18,19);1H

>  <InChI Key>
HLNIYHIUVAEKOZ-UHFFFAOYSA-N

