
 CHEMBL2180550

 59 61  0  0  0  0  0  0  0  0999 V2000
    0.5878    1.1130   -2.0474 C   0  0  0  0  0
    2.0207    0.5929   -1.8869 C   0  0  0  0  0
    2.5829    0.2627   -3.2710 C   0  0  0  0  0
    2.8583    1.6335   -1.1095 C   0  0  0  0  0
    4.2522    1.1570   -0.6612 C   0  0  0  0  0
    5.2333    1.0781   -1.8461 C   0  0  0  0  0
    5.4441    2.0918   -2.5243 O   0  0  0  0  0
    5.8717   -0.1307   -2.1235 N   0  0  0  0  0
    6.2371   -1.0889   -1.0796 C   0  0  0  0  0
    6.3364   -2.5086   -1.6343 C   0  0  0  0  0
    7.3003   -2.5799   -2.8332 C   0  0  0  0  0
    6.8674   -1.5581   -3.8936 C   0  0  0  0  0
    6.7318   -0.1561   -3.3063 C   0  0  0  0  0
    7.4213   -3.9706   -3.4658 C   0  0  0  0  0
    6.3515   -4.8817   -3.4939 C   0  0  0  0  0
    6.4925   -6.1433   -4.0841 C   0  0  0  0  0
    7.7028   -6.5098   -4.6640 C   0  0  0  0  0
    8.7699   -5.6195   -4.6738 C   0  0  0  0  0
    8.6253   -4.3579   -4.0896 C   0  0  0  0  0
    7.8754   -8.0641   -5.3793 Cl  0  0  0  0  0
    8.5946   -2.1975   -2.3384 O   0  0  0  0  0
    4.8580    2.1598    0.2184 N   0  0  0  0  0
    4.8436    2.0748    1.5879 C   0  0  0  0  0
    4.2954    1.1648    2.2007 O   0  0  0  0  0
    5.5283    3.1805    2.3159 C   0  0  0  0  0
    6.6313    3.8513    1.7685 C   0  0  0  0  0
    7.2465    4.8841    2.4803 C   0  0  0  0  0
    6.7695    5.2455    3.7398 C   0  0  0  0  0
    5.6833    4.5700    4.2959 C   0  0  0  0  0
    5.0664    3.5349    3.5890 C   0  0  0  0  0
    0.1259    1.2925   -1.0712 H   0  0  0  0  0
   -0.0349    0.3851   -2.5789 H   0  0  0  0  0
    0.5684    2.0513   -2.6126 H   0  0  0  0  0
    1.9753   -0.3351   -1.3033 H   0  0  0  0  0
    2.8585    1.1701   -3.8186 H   0  0  0  0  0
    1.8507   -0.2838   -3.8756 H   0  0  0  0  0
    3.4609   -0.3822   -3.1985 H   0  0  0  0  0
    2.2959    1.9149   -0.2079 H   0  0  0  0  0
    2.9439    2.5528   -1.7045 H   0  0  0  0  0
    4.1355    0.2207   -0.1198 H   0  0  0  0  0
    5.5241   -1.0908   -0.2562 H   0  0  0  0  0
    7.1939   -0.7603   -0.6560 H   0  0  0  0  0
    6.6745   -3.1768   -0.8325 H   0  0  0  0  0
    5.3268   -2.8238   -1.9228 H   0  0  0  0  0
    7.5934   -1.5174   -4.7153 H   0  0  0  0  0
    5.9045   -1.8586   -4.3289 H   0  0  0  0  0
    7.7087    0.2501   -3.0186 H   0  0  0  0  0
    6.3211    0.5061   -4.0776 H   0  0  0  0  0
    5.3827   -4.6314   -3.0700 H   0  0  0  0  0
    5.6509   -6.8315   -4.0902 H   0  0  0  0  0
    9.7141   -5.8944   -5.1364 H   0  0  0  0  0
    9.4694   -3.6697   -4.1291 H   0  0  0  0  0
    8.9430   -2.9532   -1.8327 H   0  0  0  0  0
    5.2086    2.9942   -0.2395 H   0  0  0  0  0
    7.0404    3.5674    0.8029 H   0  0  0  0  0
    8.1032    5.4020    2.0555 H   0  0  0  0  0
    7.2499    6.0491    4.2927 H   0  0  0  0  0
    5.3171    4.8470    5.2816 H   0  0  0  0  0
    4.2217    3.0088    4.0294 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5 22  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  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 21  1  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
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 18 51  1  0  0  0
 19 52  1  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 28  2  0  0  0
 27 56  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 58  1  0  0  0
 30 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2180550

>  <PubChem CID>
57889972

>  <Formula>
C24H29ClN2O3

>  <Molecular Weight>
428.957000

>  <IUPAC Name>
N-[1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)CC(C(=O)N1CCC(CC1)(C2=CC=C(C=C2)Cl)O)NC(=O)C3=CC=CC=C3

>  <Isomeric SMILES>
CC(C)CC(C(=O)N1CCC(CC1)(C2=CC=C(C=C2)Cl)O)NC(=O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C24H29ClN2O3/c1-17(2)16-21(26-22(28)18-6-4-3-5-7-18)23(29)27-14-12-24(30,13-15-27)19-8-10-20(25)11-9-19/h3-11,17,21,30H,12-16H2,1-2H3,(H,26,28)

>  <InChI Key>
AMYMXOZDTLBQEV-UHFFFAOYSA-N

