
 CHEMBL110786

 69 72  0  0  0  0  0  0  0  0999 V2000
    3.2184   -3.2215    8.4187 C   0  0  0  0  0
    3.7377   -3.8961    7.1845 C   0  0  0  0  0
    4.0833   -5.2491    7.2002 C   0  0  0  0  0
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    6.2497   -6.0311    1.3309 C   0  0  0  0  0
    7.0849   -5.3602    0.2370 C   0  0  0  0  0
    8.2393   -4.5804    0.7052 N   0  0  0  0  0
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    9.9746   -5.3997   -1.6406 C   0  0  0  0  0
   10.6071   -4.0886   -1.5594 N   0  0  0  0  0
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    3.5505   -3.7424    9.3230 H   0  0  0  0  0
    2.1245   -3.2040    8.4055 H   0  0  0  0  0
    3.5916   -2.1938    8.4817 H   0  0  0  0  0
    3.9863   -5.8318    8.1134 H   0  0  0  0  0
    4.8332   -6.9222    6.0872 H   0  0  0  0  0
    4.3385   -3.2331    3.9046 H   0  0  0  0  0
    3.5408   -2.1436    5.9370 H   0  0  0  0  0
    4.4148   -6.5053    3.2407 H   0  0  0  0  0
    6.0124   -6.5829    3.9768 H   0  0  0  0  0
    5.0609   -4.4011    2.0516 H   0  0  0  0  0
    5.3442   -6.4514    0.8732 H   0  0  0  0  0
    6.7928   -6.8869    1.7420 H   0  0  0  0  0
    7.3532   -6.1082   -0.5132 H   0  0  0  0  0
    6.4248   -4.6690   -0.3059 H   0  0  0  0  0
    8.6193   -3.0040    2.1048 H   0  0  0  0  0
    7.1424   -2.8934    1.2172 H   0  0  0  0  0
    7.6892   -4.7976    3.5405 H   0  0  0  0  0
    6.6812   -3.3768    3.5178 H   0  0  0  0  0
    9.2479   -7.0275   -0.4118 H   0  0  0  0  0
   10.9142   -6.6064   -0.1468 H   0  0  0  0  0
   10.5224   -5.9977   -2.3796 H   0  0  0  0  0
    8.9660   -5.2575   -2.0441 H   0  0  0  0  0
   12.3463   -4.2727   -0.4880 H   0  0  0  0  0
   11.5952   -2.7132   -0.2940 H   0  0  0  0  0
   11.5632   -4.6988    1.5450 H   0  0  0  0  0
   10.4893   -3.3615    1.5592 H   0  0  0  0  0
   11.0570    1.1414   -1.6423 H   0  0  0  0  0
   13.1410    1.4018   -2.9263 H   0  0  0  0  0
   14.0314   -0.4686   -4.2542 H   0  0  0  0  0
   13.7937   -3.5631   -3.9539 H   0  0  0  0  0
   13.5907   -2.5195   -5.3770 H   0  0  0  0  0
   12.3042   -3.6096   -4.9367 H   0  0  0  0  0
    8.6846   -1.2839   -2.2101 H   0  0  0  0  0
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    9.4404   -1.7863   -0.6732 H   0  0  0  0  0
   10.5505   -6.7003    2.1989 H   0  0  0  0  0
    8.8124   -6.8707    2.1926 H   0  0  0  0  0
    9.5834   -5.5255    3.0636 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
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 15 31  1  0  0  0
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 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
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 28 29  1  0  0  0
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 31 68  1  0  0  0
 31 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL110786

>  <PubChem CID>
511295

>  <Formula>
C28H38N2O

>  <Molecular Weight>
418.625000

>  <IUPAC Name>
(2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC=C(C=C1)CC2CCN(CC2)C3(CCN(CC3)C(=O)C4=C(C=CC=C4C)C)C

>  <Isomeric SMILES>
CC1=CC=C(C=C1)CC2CCN(CC2)C3(CCN(CC3)C(=O)C4=C(C=CC=C4C)C)C

>  <InChI Std. ID>
InChI=1S/C28H38N2O/c1-21-8-10-24(11-9-21)20-25-12-16-30(17-13-25)28(4)14-18-29(19-15-28)27(31)26-22(2)6-5-7-23(26)3/h5-11,25H,12-20H2,1-4H3

>  <InChI Key>
KXMNHKYDYLLZNM-UHFFFAOYSA-N

