
 CHEMBL106209

 65 68  0  0  0  0  0  0  0  0999 V2000
    4.7788   -2.1415    1.1882 C   0  0  0  0  0
    4.7956   -1.2671   -0.0364 C   0  0  0  0  0
    3.8498   -1.4157   -1.0758 C   0  0  0  0  0
    3.9544   -0.6501   -2.2579 C   0  0  0  0  0
    4.9595    0.3256   -2.3443 C   0  0  0  0  0
    5.8764    0.4980   -1.3089 C   0  0  0  0  0
    5.8060   -0.3033   -0.1710 C   0  0  0  0  0
    3.0132   -0.8112   -3.4198 C   0  0  0  0  0
    2.7691   -2.4294   -0.9348 C   0  0  0  0  0
    3.1004   -3.6116   -0.8942 O   0  0  0  0  0
    1.4343   -1.9953   -0.8718 N   0  0  0  0  0
    1.0690   -0.6357   -0.4904 C   0  0  0  0  0
   -0.2936   -0.2132   -1.0423 C   0  0  0  0  0
   -1.4606   -1.2410   -0.8923 C   0  0  0  0  0
   -0.9214   -2.6544   -1.2400 C   0  0  0  0  0
    0.4212   -3.0113   -0.6150 C   0  0  0  0  0
   -2.4818   -0.8569   -2.0115 C   0  0  0  0  0
   -2.1943   -1.1083    0.4110 N   0  0  0  0  0
   -1.3819   -1.1263    1.6314 C   0  0  0  0  0
   -2.1743   -0.7075    2.8738 C   0  0  0  0  0
   -3.4930   -1.4541    3.0538 C   0  0  0  0  0
   -4.2420   -1.5682    1.7292 C   0  0  0  0  0
   -3.3401   -2.0220    0.5767 C   0  0  0  0  0
   -3.2854   -2.8398    3.6660 C   0  0  0  0  0
   -2.3473   -3.5654    3.3416 O   0  0  0  0  0
   -4.2999   -3.3775    4.6212 C   0  0  0  0  0
   -4.5120   -4.7635    4.6456 C   0  0  0  0  0
   -5.4562   -5.3198    5.5142 C   0  0  0  0  0
   -6.1820   -4.4911    6.3661 C   0  0  0  0  0
   -5.9670   -3.1141    6.3645 C   0  0  0  0  0
   -5.0226   -2.5564    5.4955 C   0  0  0  0  0
   -7.4604   -5.2378    7.5402 Br  0  0  0  0  0
    3.7893   -2.1404    1.6547 H   0  0  0  0  0
    5.4912   -1.7856    1.9411 H   0  0  0  0  0
    5.0630   -3.1652    0.9251 H   0  0  0  0  0
    5.0429    0.9488   -3.2324 H   0  0  0  0  0
    6.6599    1.2466   -1.3972 H   0  0  0  0  0
    6.5511   -0.1732    0.6114 H   0  0  0  0  0
    2.2086   -0.0724   -3.3570 H   0  0  0  0  0
    2.5765   -1.8126   -3.4630 H   0  0  0  0  0
    3.5474   -0.6657   -4.3652 H   0  0  0  0  0
    1.8103    0.0853   -0.8418 H   0  0  0  0  0
    1.1255   -0.5902    0.5987 H   0  0  0  0  0
   -0.5814    0.7567   -0.6169 H   0  0  0  0  0
   -0.1344   -0.0189   -2.1129 H   0  0  0  0  0
   -1.6540   -3.4325   -0.9996 H   0  0  0  0  0
   -0.7892   -2.7153   -2.3304 H   0  0  0  0  0
    0.3492   -3.1498    0.4668 H   0  0  0  0  0
    0.7485   -3.9723   -1.0284 H   0  0  0  0  0
   -1.9872   -0.7361   -2.9835 H   0  0  0  0  0
   -2.9843    0.0911   -1.7851 H   0  0  0  0  0
   -3.2455   -1.6259   -2.1666 H   0  0  0  0  0
   -0.5809   -0.3913    1.5680 H   0  0  0  0  0
   -0.9301   -2.1073    1.7955 H   0  0  0  0  0
   -1.5410   -0.8283    3.7618 H   0  0  0  0  0
   -2.3937    0.3659    2.7926 H   0  0  0  0  0
   -4.0989   -0.8525    3.7350 H   0  0  0  0  0
   -5.0873   -2.2607    1.8222 H   0  0  0  0  0
   -4.6679   -0.5875    1.4783 H   0  0  0  0  0
   -3.0062   -3.0521    0.7442 H   0  0  0  0  0
   -3.9801   -2.0381   -0.3086 H   0  0  0  0  0
   -3.9437   -5.4169    3.9854 H   0  0  0  0  0
   -5.6121   -6.3954    5.5175 H   0  0  0  0  0
   -6.5216   -2.4665    7.0397 H   0  0  0  0  0
   -4.8571   -1.4845    5.5443 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 20 56  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 21 57  1  0  0  0
 22 23  1  0  0  0
 22 58  1  0  0  0
 22 59  1  0  0  0
 23 60  1  0  0  0
 23 61  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 62  1  0  0  0
 28 29  2  0  0  0
 28 63  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 64  1  0  0  0
 31 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL106209

>  <PubChem CID>
457671

>  <Formula>
C27H33BrN2O2

>  <Molecular Weight>
497.477000

>  <IUPAC Name>
(4-bromophenyl)-[1-[1-(2,6-dimethylbenzoyl)-4-methylpiperidin-4-yl]piperidin-4-yl]methanone

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(=O)C4=CC=C(C=C4)Br

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(=O)C4=CC=C(C=C4)Br

>  <InChI Std. ID>
InChI=1S/C27H33BrN2O2/c1-19-5-4-6-20(2)24(19)26(32)29-17-13-27(3,14-18-29)30-15-11-22(12-16-30)25(31)21-7-9-23(28)10-8-21/h4-10,22H,11-18H2,1-3H3

>  <InChI Key>
FMNMLKWJLFYSMF-UHFFFAOYSA-N

