
 CHEMBL544776

 48 50  0  0  0  0  0  0  0  0999 V2000
    0.5576   -3.1814    1.1234 C   0  0  0  0  0
    2.0247   -3.6437    1.1985 C   0  0  0  0  0
    2.7294   -3.3122   -0.0473 N   0  0  0  0  0
    2.7083   -1.8650   -0.3056 C   0  0  0  0  0
    1.2601   -1.3763   -0.4535 C   0  0  0  0  0
    0.4512   -1.6669    0.8298 C   0  0  0  0  0
    0.9105   -0.8180    2.0016 C   0  0  0  0  0
    0.8557    0.5717    2.1260 C   0  0  0  0  0
    1.3902    0.8157    3.3714 C   0  0  0  0  0
    1.5285    1.9038    3.9010 O   0  0  0  0  0
    1.7311   -0.3576    3.9474 N   0  0  0  0  0
    1.4291   -1.3091    3.1137 O   0  0  0  0  0
    0.3127    1.6001    1.1664 C   0  0  0  0  0
    1.4182    2.5565    0.6905 C   0  0  0  0  0
    0.8783    3.6383   -0.2165 C   0  0  0  0  0
    0.9824    4.9903    0.1578 C   0  0  0  0  0
    0.4901    6.0002   -0.6833 C   0  0  0  0  0
    0.5931    7.3512   -0.3136 C   0  0  0  0  0
    0.1000    8.3493   -1.1596 C   0  0  0  0  0
   -0.4978    8.0085   -2.3759 C   0  0  0  0  0
   -0.6062    6.6672   -2.7555 C   0  0  0  0  0
   -0.1144    5.6556   -1.9150 C   0  0  0  0  0
   -0.2145    4.3071   -2.2862 C   0  0  0  0  0
    0.2799    3.3063   -1.4440 C   0  0  0  0  0
    4.7182   -1.1742   -5.1365 Br  0  0  0  0  0
    0.0700   -3.7381    0.2921 H   0  0  0  0  0
    0.0185   -3.4376    2.0611 H   0  0  0  0  0
    2.0460   -4.7446    1.3483 H   0  0  0  0  0
    2.5530   -3.1872    2.0617 H   0  0  0  0  0
    3.7246   -3.6245    0.0369 H   0  0  0  0  0
    3.2243   -1.3149    0.5130 H   0  0  0  0  0
    3.2531   -1.6588   -1.2520 H   0  0  0  0  0
    1.2534   -0.2995   -0.7088 H   0  0  0  0  0
    0.7964   -1.9219   -1.3048 H   0  0  0  0  0
   -0.6197   -1.4204    0.6611 H   0  0  0  0  0
    2.1529   -0.4994    4.8918 H   0  0  0  0  0
   -0.4835    2.1741    1.6872 H   0  0  0  0  0
   -0.1559    1.1016    0.2955 H   0  0  0  0  0
    2.2016    1.9842    0.1480 H   0  0  0  0  0
    1.8951    3.0226    1.5793 H   0  0  0  0  0
    1.4460    5.2553    1.1012 H   0  0  0  0  0
    1.0540    7.6317    0.6259 H   0  0  0  0  0
    0.1816    9.3897   -0.8715 H   0  0  0  0  0
   -0.8776    8.7859   -3.0265 H   0  0  0  0  0
   -1.0716    6.4191   -3.7019 H   0  0  0  0  0
   -0.6729    4.0296   -3.2277 H   0  0  0  0  0
    0.1987    2.2711   -1.7502 H   0  0  0  0  0
    4.2441    0.2372   -4.7894 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  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 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 24  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
 25 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL544776

>  <PubChem CID>
45260893

>  <Formula>
C20H23BrN2O2

>  <Molecular Weight>
403.320000

>  <IUPAC Name>
4-(2-naphthalen-2-ylethyl)-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=CC4=CC=CC=C4C=C3.Br

>  <Isomeric SMILES>
C1CNCCC1C2=C(C(=O)NO2)CCC3=CC4=CC=CC=C4C=C3.Br

>  <InChI Std. ID>
InChI=1S/C20H22N2O2.BrH/c23-20-18(19(24-22-20)16-9-11-21-12-10-16)8-6-14-5-7-15-3-1-2-4-17(15)13-14;/h1-5,7,13,16,21H,6,8-12H2,(H,22,23);1H

>  <InChI Key>
HDAZQQTUPOVPIO-UHFFFAOYSA-N

