
 CHEMBL420132

 67 70  0  0  0  0  0  0  0  0999 V2000
    3.4064    7.3563    6.1499 C   0  0  0  0  0
    2.6528    6.1560    5.5420 C   0  0  0  0  0
    2.7802    4.9468    6.4979 C   0  0  0  0  0
    1.1519    6.5162    5.4823 C   0  0  0  0  0
    3.2661    5.8462    4.1628 C   0  0  0  0  0
    4.5324    5.2382    4.0729 C   0  0  0  0  0
    5.1263    4.9694    2.8369 C   0  0  0  0  0
    4.4597    5.3096    1.6592 C   0  0  0  0  0
    3.2085    5.9143    1.7113 C   0  0  0  0  0
    2.6245    6.1852    2.9555 C   0  0  0  0  0
    5.2432    4.9435    0.1106 S   0  0  0  0  0
    6.6715    5.0004    0.3341 O   0  0  0  0  0
    4.6036    3.7426   -0.3818 O   0  0  0  0  0
    4.7461    6.1830   -0.9328 N   0  0  0  0  0
    5.6874    7.2185   -1.1629 C   0  0  0  0  0
    5.4378    8.5308   -0.7928 C   0  0  0  0  0
    6.4611    9.4000   -1.1456 C   0  0  0  0  0
    7.5828    9.0314   -1.7918 N   0  0  0  0  0
    7.6615    7.7447   -2.1391 C   0  0  0  0  0
    6.7386    6.8134   -1.8904 N   0  0  0  0  0
    6.3119   10.7316   -0.7976 O   0  0  0  0  0
    7.0992   11.6418   -1.5707 C   0  0  0  0  0
    6.3824   12.0042   -2.8727 C   0  0  0  0  0
    7.1653   12.8869   -3.6743 O   0  0  0  0  0
    8.1430   12.2383   -4.3943 C   0  0  0  0  0
    9.2230   12.9801   -4.6736 N   0  0  0  0  0
   10.1930   12.3651   -5.3848 C   0  0  0  0  0
   10.1150   11.0641   -5.8387 C   0  0  0  0  0
    8.9503   10.4095   -5.4945 C   0  0  0  0  0
    7.9480   10.9688   -4.7839 N   0  0  0  0  0
   11.4045   10.2919   -6.7666 S   0  0  0  0  0
   10.8787   10.7757   -8.4321 C   0  0  0  0  0
    4.1715    8.9968   -0.2229 C   0  0  0  0  0
    3.0664    9.2203   -1.0636 C   0  0  0  0  0
    1.8608    9.7096   -0.5547 C   0  0  0  0  0
    1.7507    9.9778    0.8062 C   0  0  0  0  0
    2.8322    9.7655    1.6575 C   0  0  0  0  0
    4.0395    9.2803    1.1439 C   0  0  0  0  0
    0.2672   10.5786    1.4391 Cl  0  0  0  0  0
    3.3309    8.2395    5.5049 H   0  0  0  0  0
    4.4728    7.1409    6.2860 H   0  0  0  0  0
    2.9990    7.6238    7.1318 H   0  0  0  0  0
    3.8211    4.7135    6.7431 H   0  0  0  0  0
    2.3301    4.0476    6.0607 H   0  0  0  0  0
    2.2743    5.1424    7.4518 H   0  0  0  0  0
    0.9748    7.4426    4.9241 H   0  0  0  0  0
    0.7422    6.6726    6.4878 H   0  0  0  0  0
    0.5678    5.7160    5.0114 H   0  0  0  0  0
    5.0870    4.9662    4.9700 H   0  0  0  0  0
    6.1015    4.4883    2.8061 H   0  0  0  0  0
    2.6773    6.1816    0.8024 H   0  0  0  0  0
    1.6522    6.6740    2.9522 H   0  0  0  0  0
    4.4519    5.7365   -1.7999 H   0  0  0  0  0
    8.5507    7.4299   -2.6745 H   0  0  0  0  0
    8.1283   11.2978   -1.7281 H   0  0  0  0  0
    7.2059   12.5549   -0.9719 H   0  0  0  0  0
    5.4623   12.5443   -2.6155 H   0  0  0  0  0
    6.0308   11.1225   -3.4232 H   0  0  0  0  0
   11.0662   12.9806   -5.5831 H   0  0  0  0  0
    8.7752    9.3782   -5.7896 H   0  0  0  0  0
   11.5905   10.3804   -9.1619 H   0  0  0  0  0
   10.8523   11.8646   -8.5258 H   0  0  0  0  0
    9.8889   10.3679   -8.6548 H   0  0  0  0  0
    3.1427    9.0297   -2.1347 H   0  0  0  0  0
    1.0232    9.8852   -1.2233 H   0  0  0  0  0
    2.7473    9.9778    2.7193 H   0  0  0  0  0
    4.8790    9.1276    1.8217 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  4 48  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 49  1  0  0  0
  7  8  2  0  0  0
  7 50  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 51  1  0  0  0
 10 52  1  0  0  0
 11 14  1  0  0  0
 11 13  2  0  0  0
 11 12  2  0  0  0
 14 15  1  0  0  0
 14 53  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 54  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 24 25  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 31 32  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 64  1  0  0  0
 35 36  2  0  0  0
 35 65  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  2  0  0  0
 37 66  1  0  0  0
 38 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL420132

>  <PubChem CID>
11813940

>  <Formula>
C27H28ClN5O4S2

>  <Molecular Weight>
586.122000

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

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC=N2)OCCOC3=NC=C(C=N3)SC)C4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC=N2)OCCOC3=NC=C(C=N3)SC)C4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C27H28ClN5O4S2/c1-27(2,3)19-7-11-22(12-8-19)39(34,35)33-24-23(18-5-9-20(28)10-6-18)25(32-17-31-24)36-13-14-37-26-29-15-21(38-4)16-30-26/h5-12,15-17H,13-14H2,1-4H3,(H,31,32,33)

>  <InChI Key>
HLBYTAOMOJMGAV-UHFFFAOYSA-N

