
 CHEMBL541566

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.5961   -1.2219   -0.2461 C   0  0  0  0  0
    0.6849   -2.7446   -0.1569 C   0  0  0  0  0
    1.9375   -3.2398   -0.7253 N   0  0  0  0  0
    3.0965   -2.6849   -0.0277 C   0  0  0  0  0
    3.1177   -1.1591   -0.1091 C   0  0  0  0  0
    1.8095   -0.5042    0.3665 C   0  0  0  0  0
    1.7304   -0.3981    1.8720 C   0  0  0  0  0
    1.6670    0.7115    2.6183 C   0  0  0  0  0
    1.6551    0.2079    3.9941 C   0  0  0  0  0
    1.5530    0.8840    5.0002 O   0  0  0  0  0
    1.7711   -1.1482    3.9266 N   0  0  0  0  0
    1.7464   -1.5897    2.5917 O   0  0  0  0  0
    1.6442    2.1644    2.2950 C   0  0  0  0  0
    0.3366    2.8412    2.7269 C   0  0  0  0  0
    0.3273    4.3116    2.3853 C   0  0  0  0  0
   -0.2578    4.7645    1.1959 C   0  0  0  0  0
   -0.2580    6.1246    0.8821 C   0  0  0  0  0
    0.3303    7.0427    1.7503 C   0  0  0  0  0
    0.9205    6.6020    2.9332 C   0  0  0  0  0
    0.9210    5.2426    3.2492 C   0  0  0  0  0
    0.5295   -0.9422   -1.3066 H   0  0  0  0  0
   -0.3345   -0.8775    0.2212 H   0  0  0  0  0
   -0.1483   -3.1790   -0.7209 H   0  0  0  0  0
    0.5708   -3.0886    0.8769 H   0  0  0  0  0
    1.9591   -4.2572   -0.6509 H   0  0  0  0  0
    3.1172   -3.0283    1.0122 H   0  0  0  0  0
    4.0060   -3.0753   -0.4987 H   0  0  0  0  0
    3.9731   -0.7717    0.4577 H   0  0  0  0  0
    3.2873   -0.8719   -1.1557 H   0  0  0  0  0
    1.8053    0.5162   -0.0367 H   0  0  0  0  0
    1.6193   -1.7916    4.6895 H   0  0  0  0  0
    1.7933    2.3205    1.2211 H   0  0  0  0  0
    2.4970    2.6480    2.7870 H   0  0  0  0  0
    0.1759    2.7355    3.8066 H   0  0  0  0  0
   -0.5204    2.3488    2.2494 H   0  0  0  0  0
   -0.7219    4.0612    0.5084 H   0  0  0  0  0
   -0.7192    6.4687   -0.0399 H   0  0  0  0  0
    0.3276    8.1016    1.5060 H   0  0  0  0  0
    1.3791    7.3167    3.6114 H   0  0  0  0  0
    1.3835    4.9121    4.1777 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  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
  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
  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 31  1  0  0  0
 13 14  1  0  0  0
 13 32  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  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
 20 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL541566

>  <PubChem CID>
10915185

>  <Formula>
C16H20N2O2

>  <Molecular Weight>
272.348000

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

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CNCCC1C2=C(C(=O)NO2)CCC3=CC=CC=C3

>  <Isomeric SMILES>
C1CNCCC1C2=C(C(=O)NO2)CCC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C16H20N2O2/c19-16-14(7-6-12-4-2-1-3-5-12)15(20-18-16)13-8-10-17-11-9-13/h1-5,13,17H,6-11H2,(H,18,19)

>  <InChI Key>
FOGJNKJVPBLEQH-UHFFFAOYSA-N

