
 CHEMBL558725

 63 65  0  0  0  0  0  0  0  0999 V2000
    8.9853    6.6598    7.5948 C   0  0  0  0  0
   10.1734    5.7184    7.4764 C   0  0  0  0  0
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   11.5266    3.7899    2.2279 C   0  0  0  0  0
   11.2815    5.0430    1.8279 N   0  0  0  0  0
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   11.3245    4.2246   -0.4253 N   0  0  0  0  0
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   15.6306   -2.9804    1.2855 C   0  0  0  0  0
   16.3392   -3.2146    0.1103 C   0  0  0  0  0
   15.9951   -2.5471   -1.0635 C   0  0  0  0  0
   14.9401   -1.6304   -1.0606 C   0  0  0  0  0
   17.6573   -4.3191    0.1135 Cl  0  0  0  0  0
   11.1383   -1.7594   -0.4407 C   0  0  0  0  0
   11.0298   -2.7955   -1.3809 C   0  0  0  0  0
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    9.5099   -3.9942    0.0777 C   0  0  0  0  0
    9.6319   -2.9866    1.0305 C   0  0  0  0  0
   10.4478   -1.8829    0.7782 C   0  0  0  0  0
   10.0548   -5.2712   -2.4107 Br  0  0  0  0  0
    9.2325    7.4989    8.2523 H   0  0  0  0  0
    8.1135    6.1456    8.0108 H   0  0  0  0  0
    8.7125    7.0654    6.6159 H   0  0  0  0  0
   10.4796    5.3936    8.4779 H   0  0  0  0  0
   11.0116    6.2748    7.0438 H   0  0  0  0  0
    9.4838    4.8146    5.6335 H   0  0  0  0  0
    9.0013    3.9574    7.0844 H   0  0  0  0  0
   10.6634    2.6456    5.9105 H   0  0  0  0  0
   11.2935    3.1536    7.4662 H   0  0  0  0  0
   13.0102    3.2979    5.7603 H   0  0  0  0  0
   12.6857    4.9025    6.4021 H   0  0  0  0  0
   12.9678    5.0073    3.9820 H   0  0  0  0  0
   11.2667    5.3942    4.3602 H   0  0  0  0  0
   10.9911    6.1923    0.1314 H   0  0  0  0  0
   11.8618    1.7393    1.7705 H   0  0  0  0  0
   11.5676    2.4603   -1.8360 H   0  0  0  0  0
   10.4188    0.7662    0.1830 H   0  0  0  0  0
   10.3799    0.6080   -2.8651 H   0  0  0  0  0
    9.2740    1.5566   -1.8641 H   0  0  0  0  0
    9.2628   -0.2039   -1.7513 H   0  0  0  0  0
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   16.5546   -2.7232   -1.9779 H   0  0  0  0  0
   14.7057   -1.0926   -1.9766 H   0  0  0  0  0
   11.5637   -2.7326   -2.3264 H   0  0  0  0  0
    8.8614   -4.8451    0.2753 H   0  0  0  0  0
    9.0833   -3.0543    1.9666 H   0  0  0  0  0
   10.5154   -1.1072    1.5390 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  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
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  9 10  1  0  0  0
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 31 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL558725

>  <PubChem CID>
45273781

>  <Formula>
C26H31BrClN3O

>  <Molecular Weight>
516.908000

>  <IUPAC Name>
N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-hexoxypyrimidin-4-amine

>  <XlogP>
8.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCOC1=NC=NC(=C1)NC(C)C(CC2=CC=C(C=C2)Cl)C3=CC(=CC=C3)Br

>  <Isomeric SMILES>
CCCCCCOC1=NC=NC(=C1)N[C@@H](C)[C@@H](CC2=CC=C(C=C2)Cl)C3=CC(=CC=C3)Br

>  <InChI Std. ID>
InChI=1S/C26H31BrClN3O/c1-3-4-5-6-14-32-26-17-25(29-18-30-26)31-19(2)24(21-8-7-9-22(27)16-21)15-20-10-12-23(28)13-11-20/h7-13,16-19,24H,3-6,14-15H2,1-2H3,(H,29,30,31)/t19-,24+/m0/s1

>  <InChI Key>
AFTIRHJLPJTCNM-YADARESESA-N

