
 CHEMBL113757

 70 73  0  0  0  0  0  0  0  0999 V2000
    0.8529   -2.8718    0.2379 C   0  0  0  0  0
    2.1781   -2.1945    0.0569 C   0  0  0  0  0
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    7.5740    1.6055   -0.2749 N   0  0  0  0  0
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    0.6524    3.8905    0.6651 C   0  0  0  0  0
    1.7537    4.7674    0.7151 C   0  0  0  0  0
    2.9815    4.4304    0.1391 C   0  0  0  0  0
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   -0.5268    5.1578    2.5585 C   0  0  0  0  0
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    0.9956   -3.9441    0.4079 H   0  0  0  0  0
    0.2317   -2.7293   -0.6524 H   0  0  0  0  0
    0.3072   -2.4665    1.0961 H   0  0  0  0  0
    1.9626   -0.8527    1.7355 H   0  0  0  0  0
    4.1450    0.1813    1.4725 H   0  0  0  0  0
    4.8704   -2.2774   -2.0057 H   0  0  0  0  0
    2.7323   -3.3780   -1.6609 H   0  0  0  0  0
    9.5550    1.2532   -0.7471 H   0  0  0  0  0
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    8.8263   -5.1808   -0.6427 H   0  0  0  0  0
    7.3349   -4.8680   -1.6064 H   0  0  0  0  0
    4.4835   -7.4517    2.5695 H   0  0  0  0  0
    6.9404   -8.9873   -0.5737 H   0  0  0  0  0
    5.3430  -11.7022    1.4054 H   0  0  0  0  0
    6.8522  -10.7792    1.3495 H   0  0  0  0  0
    5.8047  -10.9237   -0.1137 H   0  0  0  0  0
    5.9257    2.7396    0.6179 H   0  0  0  0  0
    2.1427    1.3853   -1.1407 H   0  0  0  0  0
   -0.0016    1.9764   -0.1509 H   0  0  0  0  0
    1.6785    5.7372    1.2005 H   0  0  0  0  0
    3.8131    5.1285    0.2019 H   0  0  0  0  0
   -1.8318    2.4144    0.9129 H   0  0  0  0  0
   -2.4120    3.3220    2.2967 H   0  0  0  0  0
   -0.9110    2.3937    2.4285 H   0  0  0  0  0
   -0.1249    6.1470    2.3147 H   0  0  0  0  0
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   -1.4892    5.3313    3.0546 H   0  0  0  0  0
   -1.0131    5.9532   -0.0620 H   0  0  0  0  0
   -2.5007    5.3329    0.6683 H   0  0  0  0  0
   -1.7086    4.4331   -0.6335 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>
CHEMBL113757

>  <PubChem CID>
10886132

>  <Formula>
C28H31N5O5S

>  <Molecular Weight>
549.646000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

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

>  <InChI Std. ID>
InChI=1S/C28H31N5O5S/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)37-14-15-38-27-29-16-22(36-5)17-30-27/h6-13,16-18H,14-15H2,1-5H3,(H,31,32,33)

>  <InChI Key>
AFDNMXWXTQCYFD-UHFFFAOYSA-N

