
 CHEMBL116046

 70 73  0  0  0  0  0  0  0  0999 V2000
    1.0297   -2.6650    0.8034 C   0  0  0  0  0
    2.3521   -2.0459    0.4615 C   0  0  0  0  0
    3.2593   -1.7131    1.4697 C   0  0  0  0  0
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    6.1506   -0.2947   -0.4914 C   0  0  0  0  0
    6.5008    1.0282   -0.2772 C   0  0  0  0  0
    7.7516    1.5127   -0.3121 N   0  0  0  0  0
    8.6885    0.6482   -0.7085 C   0  0  0  0  0
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   10.5423   -2.6881    1.2856 N   0  0  0  0  0
   14.5097   -1.9198    1.2010 S   0  0  0  0  0
   14.9700   -2.5564    2.8344 C   0  0  0  0  0
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    5.1232    4.4403   -0.4070 O   0  0  0  0  0
    6.1558    3.0206   -2.2280 O   0  0  0  0  0
    3.6233    2.8177   -1.7326 C   0  0  0  0  0
    3.3028    3.2680   -3.0147 C   0  0  0  0  0
    2.0472    2.9929   -3.5604 C   0  0  0  0  0
    1.0902    2.2487   -2.8492 C   0  0  0  0  0
    1.4337    1.8304   -1.5458 C   0  0  0  0  0
    2.6890    2.1071   -0.9871 C   0  0  0  0  0
   -0.2949    1.9325   -3.4452 C   0  0  0  0  0
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   -0.7240    0.4811   -3.1307 C   0  0  0  0  0
   -1.3247    2.9052   -2.8390 C   0  0  0  0  0
    0.7593   -3.4296    0.0677 H   0  0  0  0  0
    0.2505   -1.8973    0.8272 H   0  0  0  0  0
    1.0644   -3.1566    1.7820 H   0  0  0  0  0
    3.0272   -1.9202    2.5123 H   0  0  0  0  0
    5.1832   -0.9017    1.9523 H   0  0  0  0  0
    4.1450   -0.9795   -2.2362 H   0  0  0  0  0
    1.9799   -1.9933   -1.6683 H   0  0  0  0  0
    9.7015    1.0245   -0.7993 H   0  0  0  0  0
    9.0287   -2.8701   -1.3793 H   0  0  0  0  0
    7.9044   -4.1699   -1.6043 H   0  0  0  0  0
    7.3234   -4.3251    0.7238 H   0  0  0  0  0
    8.1996   -2.9030    1.1802 H   0  0  0  0  0
   13.6555   -4.5664    0.1946 H   0  0  0  0  0
   11.7405   -1.0991    1.8005 H   0  0  0  0  0
   15.9568   -2.1716    3.1049 H   0  0  0  0  0
   15.0129   -3.6490    2.8243 H   0  0  0  0  0
   14.2494   -2.2289    3.5890 H   0  0  0  0  0
    5.8464    2.5317    0.9084 H   0  0  0  0  0
    4.0237    3.8415   -3.5945 H   0  0  0  0  0
    1.8421    3.3799   -4.5547 H   0  0  0  0  0
    0.7237    1.2777   -0.9348 H   0  0  0  0  0
    2.9136    1.7591    0.0165 H   0  0  0  0  0
   -0.2008    3.1193   -5.3025 H   0  0  0  0  0
   -1.3202    1.7689   -5.3809 H   0  0  0  0  0
    0.4190    1.4644   -5.4708 H   0  0  0  0  0
   -0.8906    0.3173   -2.0609 H   0  0  0  0  0
    0.0339   -0.2365   -3.4660 H   0  0  0  0  0
   -1.6660    0.2299   -3.6331 H   0  0  0  0  0
   -1.3836    2.8056   -1.7491 H   0  0  0  0  0
   -2.3274    2.7212   -3.2419 H   0  0  0  0  0
   -1.0643    3.9475   -3.0595 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL116046

>  <PubChem CID>
11827880

>  <Formula>
C28H31N5O4S2

>  <Molecular Weight>
565.707000

>  <IUPAC Name>
4-tert-butyl-N-[5-(4-methylphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=CC=C(C=C1)C2=C(N=CN=C2OCCOC3=NC=C(C=N3)SC)NS(=O)(=O)C4=CC=C(C=C4)C(C)(C)C

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C2=C(N=CN=C2OCCOC3=NC=C(C=N3)SC)NS(=O)(=O)C4=CC=C(C=C4)C(C)(C)C

>  <InChI Std. ID>
InChI=1S/C28H31N5O4S2/c1-19-6-8-20(9-7-19)24-25(33-39(34,35)23-12-10-21(11-13-23)28(2,3)4)31-18-32-26(24)36-14-15-37-27-29-16-22(38-5)17-30-27/h6-13,16-18H,14-15H2,1-5H3,(H,31,32,33)

>  <InChI Key>
DTLMULCWQFHTAB-UHFFFAOYSA-N

