
 CHEMBL92303

 60 61  0  0  0  0  0  0  0  0999 V2000
    3.7451   -0.6768    1.1203 C   0  0  0  0  0
    4.1113    0.1576    2.3377 C   0  0  0  0  0
    5.6039    0.1233    2.6751 C   0  0  0  0  0
    6.5390    0.6668    1.5908 C   0  0  0  0  0
    6.2917    2.1397    1.2567 C   0  0  0  0  0
    7.2977    2.6437    0.2217 C   0  0  0  0  0
    7.0703    4.1210   -0.1165 C   0  0  0  0  0
    8.1071    4.5958   -1.1416 C   0  0  0  0  0
    7.9309    5.9878   -1.6058 N   0  0  0  0  0
    8.8918    6.2417   -2.6875 C   0  0  0  0  0
    8.7864    7.6729   -3.2140 C   0  0  0  0  0
    9.0326    8.7231   -2.1050 C   0  0  0  0  0
    8.0101    8.4151   -0.9829 C   0  0  0  0  0
    8.0771    6.9556   -0.5067 C   0  0  0  0  0
    8.8174   10.1820   -2.5762 C   0  0  0  0  0
    9.4137   11.2543   -1.8783 C   0  0  0  0  0
    9.2284   12.5725   -2.2963 C   0  0  0  0  0
    8.4296   12.8686   -3.3889 C   0  0  0  0  0
    7.8020   11.8329   -4.0716 C   0  0  0  0  0
    7.9920   10.5058   -3.6695 C   0  0  0  0  0
    9.8214   13.6132   -1.6442 O   0  0  0  0  0
   10.4818    8.5678   -1.5357 C   0  0  0  0  0
   10.7060    8.6308   -0.3223 O   0  0  0  0  0
   11.6360    8.4378   -2.5281 C   0  0  0  0  0
   12.9810    8.3200   -1.8268 C   0  0  0  0  0
    2.6606   -0.6671    0.9711 H   0  0  0  0  0
    4.0594   -1.7173    1.2496 H   0  0  0  0  0
    4.2074   -0.2855    0.2094 H   0  0  0  0  0
    3.5541   -0.2250    3.2014 H   0  0  0  0  0
    3.7757    1.1895    2.1892 H   0  0  0  0  0
    5.8939   -0.9116    2.8955 H   0  0  0  0  0
    5.7648    0.6916    3.5996 H   0  0  0  0  0
    6.4564    0.0588    0.6826 H   0  0  0  0  0
    7.5715    0.5499    1.9442 H   0  0  0  0  0
    6.3701    2.7412    2.1703 H   0  0  0  0  0
    5.2789    2.2742    0.8621 H   0  0  0  0  0
    7.2157    2.0411   -0.6912 H   0  0  0  0  0
    8.3166    2.5098    0.6059 H   0  0  0  0  0
    7.1435    4.7068    0.8063 H   0  0  0  0  0
    6.0590    4.2590   -0.5174 H   0  0  0  0  0
    8.0318    3.9305   -2.0123 H   0  0  0  0  0
    9.1150    4.4596   -0.7267 H   0  0  0  0  0
    8.6819    5.5647   -3.5258 H   0  0  0  0  0
    9.9155    6.0275   -2.3578 H   0  0  0  0  0
    9.4744    7.8118   -4.0565 H   0  0  0  0  0
    7.7774    7.7789   -3.6318 H   0  0  0  0  0
    8.1616    9.0753   -0.1190 H   0  0  0  0  0
    6.9920    8.6201   -1.3435 H   0  0  0  0  0
    9.0106    6.7778    0.0400 H   0  0  0  0  0
    7.2598    6.8234    0.2115 H   0  0  0  0  0
   10.0237   11.0642   -0.9980 H   0  0  0  0  0
    8.2869   13.8994   -3.6990 H   0  0  0  0  0
    7.1562   12.0567   -4.9171 H   0  0  0  0  0
    7.4611    9.7427   -4.2303 H   0  0  0  0  0
   10.3348   13.2613   -0.8984 H   0  0  0  0  0
   11.6385    9.3138   -3.1821 H   0  0  0  0  0
   11.4940    7.5418   -3.1347 H   0  0  0  0  0
   13.2028    9.2214   -1.2468 H   0  0  0  0  0
   13.7815    8.1775   -2.5594 H   0  0  0  0  0
   12.9930    7.4663   -1.1397 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 22  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 19 20  2  0  0  0
 19 53  1  0  0  0
 20 54  1  0  0  0
 21 55  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 24 57  1  0  0  0
 25 58  1  0  0  0
 25 59  1  0  0  0
 25 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL92303

>  <PubChem CID>
44325654

>  <Formula>
C22H35NO2

>  <Molecular Weight>
345.527000

>  <IUPAC Name>
1-[4-(3-hydroxyphenyl)-1-octylpiperidin-4-yl]propan-1-one

>  <XlogP>
4.400

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCCCN1CCC(CC1)(C2=CC(=CC=C2)O)C(=O)CC

>  <Isomeric SMILES>
CCCCCCCCN1CCC(CC1)(C2=CC(=CC=C2)O)C(=O)CC

>  <InChI Std. ID>
InChI=1S/C22H35NO2/c1-3-5-6-7-8-9-15-23-16-13-22(14-17-23,21(25)4-2)19-11-10-12-20(24)18-19/h10-12,18,24H,3-9,13-17H2,1-2H3

>  <InChI Key>
DKEUDIJLBJIERV-UHFFFAOYSA-N

