
 CHEMBL323243

 66 69  0  0  0  0  0  0  0  0999 V2000
    0.5332   -1.8590    0.9021 C   0  0  0  0  0
    1.9354   -1.4028    0.6324 C   0  0  0  0  0
    2.7832   -2.1310   -0.1997 C   0  0  0  0  0
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    7.8134    1.5262   -0.1470 N   0  0  0  0  0
    8.6988    0.5362   -0.2494 C   0  0  0  0  0
    8.4189   -0.7653   -0.1850 N   0  0  0  0  0
    7.1143   -1.0856   -0.0307 C   0  0  0  0  0
    6.8097   -2.4241    0.1246 O   0  0  0  0  0
    7.9003   -3.3098    0.3864 C   0  0  0  0  0
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    7.4175   -4.8320   -1.4637 O   0  0  0  0  0
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    7.0317   -3.0389   -2.9444 N   0  0  0  0  0
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    5.6044   -4.9453   -2.8579 N   0  0  0  0  0
    4.1530   -2.4860   -5.6298 Cl  0  0  0  0  0
    5.7083    2.3000    0.0946 N   0  0  0  0  0
    5.1263    2.8885   -1.3851 S   0  0  0  0  0
    5.9271    4.0442   -1.7206 O   0  0  0  0  0
    4.9272    1.7938   -2.3122 O   0  0  0  0  0
    3.5281    3.4991   -0.8938 C   0  0  0  0  0
    2.3720    2.9901   -1.4775 C   0  0  0  0  0
    1.1260    3.4874   -1.0820 C   0  0  0  0  0
    1.0053    4.4895   -0.0954 C   0  0  0  0  0
    2.1932    4.9889    0.4677 C   0  0  0  0  0
    3.4456    4.5054    0.0706 C   0  0  0  0  0
   -0.3888    4.9958    0.3219 C   0  0  0  0  0
   -0.3602    6.0562    1.4464 C   0  0  0  0  0
   -1.0938    5.6368   -0.8925 C   0  0  0  0  0
   -1.2389    3.8134    0.8368 C   0  0  0  0  0
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    0.3978   -2.0425    1.9732 H   0  0  0  0  0
    0.3044   -2.7906    0.3737 H   0  0  0  0  0
    2.4409   -3.0472   -0.6761 H   0  0  0  0  0
    4.7110   -2.3041   -1.0888 H   0  0  0  0  0
    4.0877    1.0485    1.5636 H   0  0  0  0  0
    1.7812    0.3561    1.8733 H   0  0  0  0  0
    9.7390    0.8146   -0.3812 H   0  0  0  0  0
    7.4961   -4.0781    1.0555 H   0  0  0  0  0
    8.7151   -2.8261    0.9381 H   0  0  0  0  0
    9.2312   -4.6723   -0.5808 H   0  0  0  0  0
    8.8677   -3.2904   -1.5859 H   0  0  0  0  0
    6.5489   -1.5505   -4.2835 H   0  0  0  0  0
    3.9996   -4.9763   -4.1507 H   0  0  0  0  0
    6.3306    3.0334    0.4397 H   0  0  0  0  0
    2.4243    2.2139   -2.2375 H   0  0  0  0  0
    0.2397    3.0755   -1.5614 H   0  0  0  0  0
    2.1757    5.7683    1.2254 H   0  0  0  0  0
    4.3450    4.9230    0.5165 H   0  0  0  0  0
    0.1053    5.6645    2.3583 H   0  0  0  0  0
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   -0.5055    6.4692   -1.2966 H   0  0  0  0  0
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   -2.2247    4.1530    1.1755 H   0  0  0  0  0
   -0.7493    3.3146    1.6817 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  4  5  2  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 44  1  0  0  0
  7 45  1  0  0  0
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  8  9  2  0  0  0
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  9 25  1  0  0  0
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 26 29  1  0  0  0
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 31 32  2  0  0  0
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 32 33  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL323243

>  <PubChem CID>
11766844

>  <Formula>
C27H28ClN5O4S

>  <Molecular Weight>
554.062000

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

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

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

>  <InChI Std. ID>
InChI=1S/C27H28ClN5O4S/c1-18-5-7-19(8-6-18)23-24(33-38(34,35)22-11-9-20(10-12-22)27(2,3)4)31-17-32-25(23)36-13-14-37-26-29-15-21(28)16-30-26/h5-12,15-17H,13-14H2,1-4H3,(H,31,32,33)

>  <InChI Key>
CFTVGMXKRNMJSN-UHFFFAOYSA-N

