
 CHEMBL321242

 66 69  0  0  0  0  0  0  0  0999 V2000
    0.7361   -2.1504    0.7582 C   0  0  0  0  0
    2.1218   -1.6227    0.5377 C   0  0  0  0  0
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    7.7583    1.7114   -0.1805 N   0  0  0  0  0
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    7.0857   -2.3075    0.1696 O   0  0  0  0  0
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    9.0201   -3.5784   -0.6437 C   0  0  0  0  0
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    8.5256   -6.1068    0.0346 N   0  0  0  0  0
    5.5717    2.2928   -0.1630 N   0  0  0  0  0
    5.0901    2.6540   -1.7494 S   0  0  0  0  0
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    4.9364    1.4408   -2.5219 O   0  0  0  0  0
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    3.3226    4.6898   -1.2105 C   0  0  0  0  0
    2.0421    5.2328   -1.0608 C   0  0  0  0  0
    0.8864    4.4377   -1.1820 C   0  0  0  0  0
    1.0726    3.0572   -1.4002 C   0  0  0  0  0
    2.3499    2.5042   -1.5492 C   0  0  0  0  0
   -0.5243    5.0472   -1.0554 C   0  0  0  0  0
   -0.5735    6.5271   -1.5053 C   0  0  0  0  0
   -1.5671    4.2985   -1.9185 C   0  0  0  0  0
   -0.9596    4.9708    0.4200 C   0  0  0  0  0
    0.0018   -1.4933    0.2839 H   0  0  0  0  0
    0.5213   -2.2148    1.8310 H   0  0  0  0  0
    0.6185   -3.1565    0.3405 H   0  0  0  0  0
    2.7156   -3.1767   -0.8439 H   0  0  0  0  0
    4.9605   -2.3006   -1.2005 H   0  0  0  0  0
    4.1288    0.9199    1.5552 H   0  0  0  0  0
    1.8608    0.0789    1.8409 H   0  0  0  0  0
    9.7489    1.1591   -0.2725 H   0  0  0  0  0
    7.8615   -3.9026    1.1514 H   0  0  0  0  0
    8.8853   -2.5107    1.2626 H   0  0  0  0  0
    9.4516   -2.7305   -1.1882 H   0  0  0  0  0
    8.3643   -4.0699   -1.3758 H   0  0  0  0  0
   11.4215   -8.5504   -0.1762 H   0  0  0  0  0
    9.0947   -9.4311    0.1857 H   0  0  0  0  0
    7.2664   -7.7099    0.3170 H   0  0  0  0  0
    6.0929    3.1149    0.1468 H   0  0  0  0  0
    4.1903    5.3426   -1.1454 H   0  0  0  0  0
    1.9718    6.2998   -0.8605 H   0  0  0  0  0
    0.2248    2.3807   -1.4706 H   0  0  0  0  0
    2.4555    1.4383   -1.7441 H   0  0  0  0  0
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   -1.7441    3.2776   -1.5641 H   0  0  0  0  0
   -1.2482    4.2435   -2.9662 H   0  0  0  0  0
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   -1.9609    5.3945    0.5589 H   0  0  0  0  0
   -0.2722    5.5247    1.0693 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  4  5  2  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 43  1  0  0  0
  7 44  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
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 29 30  1  0  0  0
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 31 32  1  0  0  0
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 32 33  2  0  0  0
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 34 37  1  0  0  0
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 37 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL321242

>  <PubChem CID>
11016761

>  <Formula>
C27H29N5O4S

>  <Molecular Weight>
519.620000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

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

>  <InChI Std. ID>
InChI=1S/C27H29N5O4S/c1-19-6-8-20(9-7-19)23-24(32-37(33,34)22-12-10-21(11-13-22)27(2,3)4)30-18-31-25(23)35-16-17-36-26-28-14-5-15-29-26/h5-15,18H,16-17H2,1-4H3,(H,30,31,32)

>  <InChI Key>
CSOLXVHPESVFGU-UHFFFAOYSA-N

