
 CHEMBL323454

 67 70  0  0  0  0  0  0  0  0999 V2000
    4.3774   -3.3144    2.1514 C   0  0  0  0  0
    4.7245   -2.1084    1.3198 C   0  0  0  0  0
    4.0136   -1.7806    0.1420 C   0  0  0  0  0
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    5.5325    0.0648   -0.2596 C   0  0  0  0  0
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    3.8004   -0.3730   -1.9944 C   0  0  0  0  0
    2.8837   -2.6557   -0.2753 C   0  0  0  0  0
    3.1566   -3.8241   -0.5495 O   0  0  0  0  0
    1.5871   -2.1367   -0.3503 N   0  0  0  0  0
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   -8.3792    2.2030    2.0135 C   0  0  0  0  0
   -8.5995    0.9013    2.4592 C   0  0  0  0  0
   -7.7220   -0.1207    2.0845 C   0  0  0  0  0
   -9.5785    3.5792    2.5029 Br  0  0  0  0  0
   -5.2944   -0.7109   -0.5286 O   0  0  0  0  0
    3.3092   -3.3347    2.3827 H   0  0  0  0  0
    4.9145   -3.3047    3.1084 H   0  0  0  0  0
    4.6612   -4.2300    1.6247 H   0  0  0  0  0
    5.8707    0.9030   -0.8655 H   0  0  0  0  0
    7.0737    0.3642    1.2159 H   0  0  0  0  0
    6.3992   -1.5676    2.5848 H   0  0  0  0  0
    3.1678    0.5135   -1.8795 H   0  0  0  0  0
    3.1946   -1.1899   -2.3965 H   0  0  0  0  0
    4.5687   -0.1591   -2.7451 H   0  0  0  0  0
    1.9934   -0.1728    0.3386 H   0  0  0  0  0
    0.7122   -1.0316    1.1741 H   0  0  0  0  0
   -0.1592    0.7907   -0.3512 H   0  0  0  0  0
    0.6376    0.0316   -1.7032 H   0  0  0  0  0
   -1.3105   -3.1456   -1.8360 H   0  0  0  0  0
   -0.0176   -2.2233   -2.5486 H   0  0  0  0  0
    0.0525   -3.3753    0.2867 H   0  0  0  0  0
    0.8962   -3.9691   -1.1416 H   0  0  0  0  0
   -1.3286   -0.4196   -3.1211 H   0  0  0  0  0
   -2.1950    0.5908   -1.9822 H   0  0  0  0  0
   -2.8299   -1.0101   -2.4172 H   0  0  0  0  0
   -2.3343   -3.3346    0.0533 H   0  0  0  0  0
   -3.5096   -2.3248   -0.7621 H   0  0  0  0  0
   -4.4890   -3.3756    1.2019 H   0  0  0  0  0
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   -3.9429    0.7862    2.1371 H   0  0  0  0  0
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   -3.2033    0.4193   -0.1403 H   0  0  0  0  0
   -1.8342    0.7229    0.9109 H   0  0  0  0  0
   -6.3371   -1.8906    0.7481 H   0  0  0  0  0
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   -7.1093    3.5051    0.8494 H   0  0  0  0  0
   -9.4557    0.6699    3.0893 H   0  0  0  0  0
   -7.9154   -1.1324    2.4317 H   0  0  0  0  0
   -5.6900   -1.3878   -1.1025 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
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  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
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 26 27  1  0  0  0
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 27 28  2  0  0  0
 27 64  1  0  0  0
 28 29  1  0  0  0
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 29 30  2  0  0  0
 29 65  1  0  0  0
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 32 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL323454

>  <PubChem CID>
511298

>  <Formula>
C27H35BrN2O2

>  <Molecular Weight>
499.493000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C27H35BrN2O2/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/h4-10,22,25,31H,11-18H2,1-3H3

>  <InChI Key>
IYUGABYSRYTCQT-UHFFFAOYSA-N

