
 BDBM86710

 70 73  0  0  0  0  0  0  0  0999 V2000
    5.4466   10.8394    5.8510 C   0  0  0  0  0
    4.4079   10.5567    4.9181 O   0  0  0  0  0
    4.6805   10.9081    3.6227 C   0  0  0  0  0
    4.1050   10.0867    2.6467 C   0  0  0  0  0
    4.3136   10.3045    1.2717 C   0  0  0  0  0
    5.0823   11.4316    0.9121 C   0  0  0  0  0
    5.6274   12.2787    1.8858 C   0  0  0  0  0
    5.4321   12.0159    3.2419 C   0  0  0  0  0
    5.4622   11.8480   -0.9072 Br  0  0  0  0  0
    3.7721    9.4400    0.2922 N   0  0  0  0  0
    2.4339    9.8910   -0.1607 C   0  0  0  0  0
    1.8927    8.9649   -1.2825 C   0  0  0  0  0
    1.8844    7.5109   -0.9759 N   0  0  0  0  0
    3.2600    7.1466   -0.5436 C   0  0  0  0  0
    3.8273    7.9985    0.6174 C   0  0  0  0  0
    0.8995    7.1467    0.0714 C   0  0  0  0  0
   -0.5771    7.3178   -0.3696 C   0  0  0  0  0
   -1.5780    6.6779    0.5177 N   0  0  0  0  0
   -2.6973    6.0170   -0.1204 C   0  0  0  0  0
   -3.1485    4.7852    0.3743 C   0  0  0  0  0
   -4.2943    4.1592   -0.1230 C   0  0  0  0  0
   -5.0036    4.7400   -1.1626 C   0  0  0  0  0
   -4.5334    5.9182   -1.7363 C   0  0  0  0  0
   -3.3614    6.5314   -1.2587 C   0  0  0  0  0
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   -2.8148    7.6457   -3.2612 C   0  0  0  0  0
   -3.8559    8.3100   -3.8028 F   0  0  0  0  0
   -1.6723    8.2662   -3.6358 F   0  0  0  0  0
   -2.7855    6.3910   -3.7626 F   0  0  0  0  0
   -1.5897    7.0952    1.8670 C   0  0  0  0  0
   -0.7197    7.8699    2.3027 O   0  0  0  0  0
   -2.6675    6.6001    2.8469 C   0  0  0  0  0
   -2.2524    5.2677    3.5012 C   0  0  0  0  0
   -1.4879    5.3672    4.8162 C   0  0  0  0  0
   -2.1352    6.3384    5.7838 C   0  0  0  0  0
   -2.2167    7.7152    5.1472 C   0  0  0  0  0
   -3.0589    7.6847    3.8743 C   0  0  0  0  0
    5.2194   10.2999    6.7724 H   0  0  0  0  0
    5.4775   11.9087    6.0886 H   0  0  0  0  0
    6.4180   10.4899    5.4883 H   0  0  0  0  0
    3.4834    9.2670    2.9911 H   0  0  0  0  0
    6.2135   13.1478    1.5944 H   0  0  0  0  0
    5.8551   12.6941    3.9736 H   0  0  0  0  0
    2.4917   10.9084   -0.5633 H   0  0  0  0  0
    1.7297    9.9093    0.6795 H   0  0  0  0  0
    0.8949    9.3003   -1.5859 H   0  0  0  0  0
    2.5216    9.1057   -2.1729 H   0  0  0  0  0
    3.2936    6.0852   -0.2679 H   0  0  0  0  0
    3.9256    7.2476   -1.4116 H   0  0  0  0  0
    3.2605    7.7652    1.5263 H   0  0  0  0  0
    4.8693    7.7025    0.7910 H   0  0  0  0  0
    1.0965    7.7151    0.9814 H   0  0  0  0  0
    1.0385    6.0889    0.3279 H   0  0  0  0  0
   -0.6539    6.8668   -1.3658 H   0  0  0  0  0
   -0.8270    8.3832   -0.4341 H   0  0  0  0  0
   -2.5982    4.2604    1.1431 H   0  0  0  0  0
   -4.6291    3.2188    0.3090 H   0  0  0  0  0
   -5.9065    4.2679   -1.5404 H   0  0  0  0  0
   -5.0972    6.3504   -2.5601 H   0  0  0  0  0
   -3.5793    6.4409    2.2634 H   0  0  0  0  0
   -1.6185    4.6798    2.8304 H   0  0  0  0  0
   -3.1628    4.6805    3.6792 H   0  0  0  0  0
   -1.4319    4.3723    5.2751 H   0  0  0  0  0
   -0.4556    5.6789    4.6164 H   0  0  0  0  0
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   -2.6567    8.4211    5.8602 H   0  0  0  0  0
   -1.2067    8.0793    4.9245 H   0  0  0  0  0
   -4.1010    7.5053    4.1726 H   0  0  0  0  0
   -3.0427    8.6778    3.4095 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8 43  1  0  0  0
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 30 32  1  0  0  0
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 34 35  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
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 37 70  1  0  0  0
M  END

>  <Chemical Name>
BDBM86710

>  <PubChem CID>
57340712

>  <Formula>
C27H33BrF3N3O3

>  <Molecular Weight>
584.478000

>  <IUPAC Name>
N-[2-[4-(2-bromo-5-methoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC(=C(C=C1)Br)N2CCN(CC2)CCN(C3=CC=CC=C3OC(F)(F)F)C(=O)C4CCCCC4

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)Br)N2CCN(CC2)CCN(C3=CC=CC=C3OC(F)(F)F)C(=O)C4CCCCC4

>  <InChI Std. ID>
InChI=1S/C27H33BrF3N3O3/c1-36-21-11-12-22(28)24(19-21)33-16-13-32(14-17-33)15-18-34(26(35)20-7-3-2-4-8-20)23-9-5-6-10-25(23)37-27(29,30)31/h5-6,9-12,19-20H,2-4,7-8,13-18H2,1H3

>  <InChI Key>
IRNNHEZQBOQPHZ-UHFFFAOYSA-N

