
 CHEMBL541566

 42 43  0  0  0  0  0  0  0  0999 V2000
    0.6900   -3.0250    3.4441 C   0  0  0  0  0
    1.3634   -3.8784    2.3526 C   0  0  0  0  0
    0.6408   -3.7435    1.0801 N   0  0  0  0  0
    0.6107   -2.3461    0.6251 C   0  0  0  0  0
   -0.1060   -1.4745    1.6629 C   0  0  0  0  0
    0.6143   -1.5397    3.0249 C   0  0  0  0  0
    1.9870   -0.8783    3.0189 C   0  0  0  0  0
    2.3274    0.4467    2.7091 C   0  0  0  0  0
    3.6902    0.4919    2.9036 C   0  0  0  0  0
    4.4130    1.4599    2.7449 O   0  0  0  0  0
    4.1261   -0.7214    3.3035 N   0  0  0  0  0
    3.0952   -1.5117    3.3654 O   0  0  0  0  0
    1.4731    1.6031    2.2480 C   0  0  0  0  0
    0.3828    1.9809    3.2602 C   0  0  0  0  0
   -0.4432    3.1441    2.7675 C   0  0  0  0  0
   -0.4782    4.3493    3.4900 C   0  0  0  0  0
   -1.2509    5.4217    3.0323 C   0  0  0  0  0
   -1.9928    5.2997    1.8543 C   0  0  0  0  0
   -1.9662    4.1043    1.1320 C   0  0  0  0  0
   -1.1975    3.0286    1.5852 C   0  0  0  0  0
    3.2798   -0.7061   -5.4146 Br  0  0  0  0  0
   -0.3447   -3.4090    3.5861 H   0  0  0  0  0
    1.2237   -3.1338    4.4131 H   0  0  0  0  0
    1.3470   -4.9430    2.6703 H   0  0  0  0  0
    2.4271   -3.5908    2.2135 H   0  0  0  0  0
    1.1223   -4.3244    0.3549 H   0  0  0  0  0
    1.6430   -1.9704    0.4448 H   0  0  0  0  0
    0.0527   -2.2898   -0.3343 H   0  0  0  0  0
   -0.1995   -0.4364    1.3008 H   0  0  0  0  0
   -1.1417   -1.8630    1.7838 H   0  0  0  0  0
    0.0063   -1.0082    3.7838 H   0  0  0  0  0
    5.1075   -0.9978    3.5285 H   0  0  0  0  0
    2.1202    2.4937    2.0906 H   0  0  0  0  0
    1.0340    1.3519    1.2643 H   0  0  0  0  0
    0.8717    2.2307    4.2276 H   0  0  0  0  0
   -0.3063    1.1339    3.4314 H   0  0  0  0  0
    0.0906    4.4579    4.4049 H   0  0  0  0  0
   -1.2751    6.3479    3.5918 H   0  0  0  0  0
   -2.5899    6.1309    1.5019 H   0  0  0  0  0
   -2.5430    4.0100    0.2208 H   0  0  0  0  0
   -1.1912    2.1066    1.0178 H   0  0  0  0  0
    2.5615   -1.5730   -6.4492 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  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 18  2  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL541566

>  <PubChem CID>
45264713

>  <Formula>
C16H21BrN2O2

>  <Molecular Weight>
353.260000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C16H20N2O2.BrH/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);1H

>  <InChI Key>
IVMGUVOXVUULGW-UHFFFAOYSA-N

