
 CHEMBL540042

 43 45  0  0  0  0  0  0  0  0999 V2000
   -0.1159   -0.5750   -0.1064 C   0  0  0  0  0
    0.0456   -2.0851   -0.2768 C   0  0  0  0  0
    1.0870   -2.4045   -1.2519 N   0  0  0  0  0
    2.3815   -1.8619   -0.8452 C   0  0  0  0  0
    2.3247   -0.3432   -0.7061 C   0  0  0  0  0
    1.2016    0.1440    0.2257 C   0  0  0  0  0
    1.5675    0.0531    1.6899 C   0  0  0  0  0
    1.7528    1.0593    2.5497 C   0  0  0  0  0
    2.0518    0.3848    3.8152 C   0  0  0  0  0
    2.1522    0.9235    4.9023 O   0  0  0  0  0
    2.1717   -0.9498    3.5444 N   0  0  0  0  0
    1.7563   -1.2173    2.2221 O   0  0  0  0  0
    1.6415    2.5372    2.4301 C   0  0  0  0  0
    2.9941    3.2372    2.2429 C   0  0  0  0  0
    3.6667    2.8570    0.9218 C   0  0  0  0  0
    4.9642    3.5838    0.6860 C   0  0  0  0  0
    4.9813    4.8167    0.0224 C   0  0  0  0  0
    6.1908    5.4680   -0.2235 C   0  0  0  0  0
    7.3907    4.8960    0.1962 C   0  0  0  0  0
    7.3825    3.6761    0.8694 C   0  0  0  0  0
    6.1745    3.0241    1.1172 C   0  0  0  0  0
   -0.5071   -0.1616   -1.0464 H   0  0  0  0  0
   -0.8738   -0.3680    0.6589 H   0  0  0  0  0
   -0.9031   -2.5024   -0.6325 H   0  0  0  0  0
    0.2576   -2.5722    0.6810 H   0  0  0  0  0
    1.1639   -3.4179   -1.3399 H   0  0  0  0  0
    2.7211   -2.3314    0.0846 H   0  0  0  0  0
    3.1233   -2.1171   -1.6106 H   0  0  0  0  0
    3.3009    0.0237   -0.3716 H   0  0  0  0  0
    2.1601    0.0915   -1.7019 H   0  0  0  0  0
    1.0443    1.2059   -0.0049 H   0  0  0  0  0
    2.0679   -1.6576    4.2569 H   0  0  0  0  0
    1.1599    2.9353    3.3319 H   0  0  0  0  0
    0.9752    2.8049    1.6020 H   0  0  0  0  0
    3.6583    3.0017    3.0845 H   0  0  0  0  0
    2.8305    4.3220    2.2722 H   0  0  0  0  0
    2.9867    3.0505    0.0824 H   0  0  0  0  0
    3.8745    1.7826    0.9029 H   0  0  0  0  0
    4.0535    5.2717   -0.3165 H   0  0  0  0  0
    6.1974    6.4201   -0.7474 H   0  0  0  0  0
    8.3323    5.4010   -0.0013 H   0  0  0  0  0
    8.3171    3.2295    1.1981 H   0  0  0  0  0
    6.1832    2.0701    1.6400 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  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
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 13 14  1  0  0  0
 13 33  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  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL540042

>  <PubChem CID>
11024974

>  <Formula>
C17H22N2O2

>  <Molecular Weight>
286.375000

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

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CNCCC1C2=C(C(=O)NO2)CCCC3=CC=CC=C3

>  <Isomeric SMILES>
C1CNCCC1C2=C(C(=O)NO2)CCCC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C17H22N2O2/c20-17-15(8-4-7-13-5-2-1-3-6-13)16(21-19-17)14-9-11-18-12-10-14/h1-3,5-6,14,18H,4,7-12H2,(H,19,20)

>  <InChI Key>
MWOXWCPESBQMBA-UHFFFAOYSA-N

