
 CHEMBL2180506

 55 57  0  0  0  0  0  0  0  0999 V2000
    1.1290    0.7978   -1.8292 C   0  0  0  0  0
    2.6138    0.8517   -1.4550 C   0  0  0  0  0
    3.4424    0.9866   -2.7386 C   0  0  0  0  0
    2.9449    1.9965   -0.4713 C   0  0  0  0  0
    2.0862    1.9009    0.8133 C   0  0  0  0  0
    2.4197    1.1139    1.7101 O   0  0  0  0  0
    0.9161    2.6751    0.9046 N   0  0  0  0  0
    0.7734    3.8939    0.1034 C   0  0  0  0  0
   -0.5286    4.6717    0.2731 C   0  0  0  0  0
   -1.1141    4.6776    1.6881 C   0  0  0  0  0
   -1.1420    3.2421    2.2157 C   0  0  0  0  0
    0.2368    2.6026    2.1981 C   0  0  0  0  0
   -0.5016    5.6549    2.6846 C   0  0  0  0  0
   -1.3553    6.3272    3.5778 C   0  0  0  0  0
   -0.8492    7.2088    4.5388 C   0  0  0  0  0
    0.5214    7.4274    4.6236 C   0  0  0  0  0
    1.3860    6.7710    3.7572 C   0  0  0  0  0
    0.8764    5.8906    2.7977 C   0  0  0  0  0
    1.1509    8.5009    5.8101 Cl  0  0  0  0  0
    4.3384    1.9041   -0.0189 N   0  0  0  0  0
    5.2454    2.9170   -0.2331 C   0  0  0  0  0
    4.9865    3.9150   -0.8977 O   0  0  0  0  0
    6.6033    2.7514    0.3490 C   0  0  0  0  0
    7.6729    3.3730   -0.3071 C   0  0  0  0  0
    8.9588    3.2502    0.2036 C   0  0  0  0  0
    9.2029    2.5263    1.3651 C   0  0  0  0  0
    8.1412    1.9176    2.0328 C   0  0  0  0  0
    6.8397    2.0299    1.5289 C   0  0  0  0  0
    9.9803    3.8386   -0.4316 F   0  0  0  0  0
    0.8004    1.7313   -2.2968 H   0  0  0  0  0
    0.4998    0.6084   -0.9543 H   0  0  0  0  0
    0.9395   -0.0139   -2.5399 H   0  0  0  0  0
    2.8716   -0.1072   -0.9858 H   0  0  0  0  0
    3.2416    1.9409   -3.2381 H   0  0  0  0  0
    3.2045    0.1812   -3.4414 H   0  0  0  0  0
    4.5152    0.9320   -2.5294 H   0  0  0  0  0
    2.8138    2.9597   -0.9647 H   0  0  0  0  0
    0.8502    3.6208   -0.9537 H   0  0  0  0  0
    1.6372    4.5336    0.3063 H   0  0  0  0  0
   -0.4028    5.6930   -0.1064 H   0  0  0  0  0
   -1.2726    4.1984   -0.3843 H   0  0  0  0  0
   -2.1609    4.9931    1.5638 H   0  0  0  0  0
   -1.5568    3.2034    3.2300 H   0  0  0  0  0
   -1.8123    2.6471    1.5803 H   0  0  0  0  0
    0.8904    3.0608    2.9488 H   0  0  0  0  0
    0.1352    1.5467    2.4786 H   0  0  0  0  0
   -2.4311    6.1652    3.5376 H   0  0  0  0  0
   -1.5291    7.7145    5.2183 H   0  0  0  0  0
    2.4598    6.9275    3.8235 H   0  0  0  0  0
    1.5975    5.3840    2.1690 H   0  0  0  0  0
    4.5539    1.1280    0.5957 H   0  0  0  0  0
    7.5129    3.9494   -1.2142 H   0  0  0  0  0
   10.2173    2.4495    1.7448 H   0  0  0  0  0
    8.3245    1.3634    2.9506 H   0  0  0  0  0
    6.0249    1.5746    2.0847 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4 20  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
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 11 12  1  0  0  0
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 11 44  1  0  0  0
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 13 14  2  0  0  0
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 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  2  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
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 20 21  1  0  0  0
 20 51  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2180506

>  <PubChem CID>
24758174

>  <Formula>
C23H26ClFN2O2

>  <Molecular Weight>
416.921000

>  <IUPAC Name>
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-fluorobenzamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

>  <Isomeric SMILES>
CC(C)[C@H](C(=O)N1CCC(CC1)C2=CC=C(C=C2)Cl)NC(=O)C3=CC(=CC=C3)F

>  <InChI Std. ID>
InChI=1S/C23H26ClFN2O2/c1-15(2)21(26-22(28)18-4-3-5-20(25)14-18)23(29)27-12-10-17(11-13-27)16-6-8-19(24)9-7-16/h3-9,14-15,17,21H,10-13H2,1-2H3,(H,26,28)/t21-/m1/s1

>  <InChI Key>
ALVUGHOSJCUAKT-OAQYLSRUSA-N

