
 CHEMBL543603

 42 43  0  0  0  0  0  0  0  0999 V2000
    8.8750    2.0400    5.2654 C   0  0  0  0  0
    8.8593    2.4980    3.8144 C   0  0  0  0  0
    7.6926    1.8742    3.0478 C   0  0  0  0  0
    7.6580    2.2614    1.5663 C   0  0  0  0  0
    7.3430    3.7415    1.3334 C   0  0  0  0  0
    7.1410    4.0381   -0.1563 C   0  0  0  0  0
    6.8819    5.4800   -0.3995 C   0  0  0  0  0
    5.7640    6.1916   -0.5761 C   0  0  0  0  0
    5.9601    7.5491   -0.8019 O   0  0  0  0  0
    7.3582    7.6932   -0.6806 N   0  0  0  0  0
    7.9501    6.4660   -0.5700 C   0  0  0  0  0
    9.1426    6.2208   -0.6203 O   0  0  0  0  0
    4.3417    5.6833   -0.5453 C   0  0  0  0  0
    3.7461    5.7623    0.8679 C   0  0  0  0  0
    3.3109    7.1772    1.2373 C   0  0  0  0  0
    2.3425    7.6906    0.2700 N   0  0  0  0  0
    2.9089    7.7473   -1.0772 C   0  0  0  0  0
    3.4039    6.3780   -1.5492 C   0  0  0  0  0
    9.7378    2.4647    5.7880 H   0  0  0  0  0
    8.9393    0.9493    5.3343 H   0  0  0  0  0
    7.9688    2.3645    5.7871 H   0  0  0  0  0
    9.8066    2.2185    3.3391 H   0  0  0  0  0
    8.7930    3.5907    3.7933 H   0  0  0  0  0
    6.7438    2.1520    3.5228 H   0  0  0  0  0
    7.7690    0.7816    3.1135 H   0  0  0  0  0
    6.8910    1.6507    1.0741 H   0  0  0  0  0
    8.6151    2.0078    1.0947 H   0  0  0  0  0
    8.1567    4.3622    1.7263 H   0  0  0  0  0
    6.4362    4.0112    1.8882 H   0  0  0  0  0
    6.3107    3.4344   -0.5399 H   0  0  0  0  0
    8.0274    3.7247   -0.7214 H   0  0  0  0  0
    7.8219    8.4824   -1.1065 H   0  0  0  0  0
    4.3709    4.6232   -0.8303 H   0  0  0  0  0
    4.4570    5.3903    1.6147 H   0  0  0  0  0
    2.8727    5.0977    0.9190 H   0  0  0  0  0
    2.8405    7.1558    2.2266 H   0  0  0  0  0
    4.1745    7.8482    1.3133 H   0  0  0  0  0
    2.0572    8.6291    0.5506 H   0  0  0  0  0
    2.1309    8.0953   -1.7661 H   0  0  0  0  0
    3.7075    8.4952   -1.1175 H   0  0  0  0  0
    2.5285    5.7322   -1.7040 H   0  0  0  0  0
    3.8895    6.4771   -2.5278 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  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 32  1  0  0  0
 11 12  2  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL543603

>  <PubChem CID>
11142183

>  <Formula>
C14H24N2O2

>  <Molecular Weight>
252.358000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C14H24N2O2/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)

>  <InChI Key>
MDJPHLITHYEDKB-UHFFFAOYSA-N

