
 CHEMBL114201

 68 71  0  0  0  0  0  0  0  0999 V2000
    5.7209    9.5021    5.1319 C   0  0  0  0  0
    5.2386    8.0559    5.3560 C   0  0  0  0  0
    6.1125    7.4017    6.4517 C   0  0  0  0  0
    3.7998    8.1089    5.9220 C   0  0  0  0  0
    5.3356    7.3010    4.0155 C   0  0  0  0  0
    6.5661    6.7884    3.5571 C   0  0  0  0  0
    6.6708    6.1109    2.3354 C   0  0  0  0  0
    5.5386    5.9368    1.5459 C   0  0  0  0  0
    4.3056    6.4286    1.9716 C   0  0  0  0  0
    4.2150    7.1235    3.1833 C   0  0  0  0  0
    5.6457    4.9984    0.0364 S   0  0  0  0  0
    7.0414    4.8621   -0.2930 O   0  0  0  0  0
    4.8092    3.8394    0.2550 O   0  0  0  0  0
    4.8567    5.9531   -1.1139 N   0  0  0  0  0
    5.6332    6.9739   -1.7232 C   0  0  0  0  0
    5.5451    8.2960   -1.3364 C   0  0  0  0  0
    6.3534    9.1612   -2.0461 C   0  0  0  0  0
    7.1387    8.7681   -3.0676 N   0  0  0  0  0
    7.1220    7.4621   -3.3573 C   0  0  0  0  0
    6.3949    6.5326   -2.7330 N   0  0  0  0  0
    6.3484   10.4955   -1.6890 O   0  0  0  0  0
    7.1289   11.3464   -2.5349 C   0  0  0  0  0
    6.3409   11.7859   -3.7702 C   0  0  0  0  0
    7.1340   12.6223   -4.6116 O   0  0  0  0  0
    7.9365   11.9121   -5.4763 C   0  0  0  0  0
    9.1057   12.4978   -5.7722 N   0  0  0  0  0
    9.8853   11.8456   -6.6535 C   0  0  0  0  0
    9.5300   10.6581   -7.2475 C   0  0  0  0  0
    8.3034   10.1572   -6.8820 C   0  0  0  0  0
    7.4842   10.7637   -6.0043 N   0  0  0  0  0
    4.7656    8.6506   -0.2765 O   0  0  0  0  0
    3.7086    9.5094   -0.4751 C   0  0  0  0  0
    3.2234   10.1195    0.6867 C   0  0  0  0  0
    2.1173   10.9685    0.6421 C   0  0  0  0  0
    1.5105   11.2359   -0.5833 C   0  0  0  0  0
    1.9887   10.6260   -1.7487 C   0  0  0  0  0
    3.0757    9.7511   -1.6945 C   0  0  0  0  0
    1.7373   11.4804    1.8528 O   0  0  0  0  0
    0.4301   12.0375    1.9212 C   0  0  0  0  0
    5.1103   10.0127    4.3774 H   0  0  0  0  0
    6.7609    9.5319    4.7865 H   0  0  0  0  0
    5.6636   10.0869    6.0577 H   0  0  0  0  0
    7.1828    7.4715    6.2306 H   0  0  0  0  0
    5.8626    6.3418    6.5772 H   0  0  0  0  0
    5.9661    7.8944    7.4208 H   0  0  0  0  0
    3.1294    8.6999    5.2882 H   0  0  0  0  0
    3.7805    8.5769    6.9137 H   0  0  0  0  0
    3.3753    7.1033    6.0240 H   0  0  0  0  0
    7.4716    6.9011    4.1512 H   0  0  0  0  0
    7.6355    5.7047    2.0326 H   0  0  0  0  0
    3.4019    6.2731    1.3897 H   0  0  0  0  0
    3.2391    7.5129    3.4621 H   0  0  0  0  0
    3.9712    6.2949   -0.7548 H   0  0  0  0  0
    7.7550    7.1283   -4.1732 H   0  0  0  0  0
    8.1063   10.9130   -2.7818 H   0  0  0  0  0
    7.3676   12.2399   -1.9449 H   0  0  0  0  0
    5.4900   12.3925   -3.4342 H   0  0  0  0  0
    5.8786   10.9452   -4.3011 H   0  0  0  0  0
   10.8317   12.3279   -6.8796 H   0  0  0  0  0
   10.1713   10.1545   -7.9564 H   0  0  0  0  0
    7.9295    9.2273   -7.2998 H   0  0  0  0  0
    3.7094    9.9249    1.6408 H   0  0  0  0  0
    0.6699   11.9174   -0.6676 H   0  0  0  0  0
    1.5067   10.8340   -2.7010 H   0  0  0  0  0
    3.4053    9.2788   -2.6156 H   0  0  0  0  0
    0.3781   12.9843    1.3743 H   0  0  0  0  0
    0.2118   12.2466    2.9729 H   0  0  0  0  0
   -0.3244   11.3303    1.5597 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
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 11 14  1  0  0  0
 11 13  2  0  0  0
 11 12  2  0  0  0
 14 15  1  0  0  0
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 21 22  1  0  0  0
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 24 25  1  0  0  0
 25 26  2  0  0  0
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 26 27  1  0  0  0
 27 28  2  0  0  0
 27 59  1  0  0  0
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 29 30  2  0  0  0
 29 61  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
 34 35  2  0  0  0
 34 38  1  0  0  0
 35 36  1  0  0  0
 35 63  1  0  0  0
 36 37  2  0  0  0
 36 64  1  0  0  0
 37 65  1  0  0  0
 38 39  1  0  0  0
 39 66  1  0  0  0
 39 67  1  0  0  0
 39 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL114201

>  <PubChem CID>
11827768

>  <Formula>
C27H29N5O6S

>  <Molecular Weight>
551.618000

>  <IUPAC Name>
4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide

>  <XlogP>
5.000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC=N2)OCCOC3=NC=CC=N3)OC4=CC(=CC=C4)OC

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC=N2)OCCOC3=NC=CC=N3)OC4=CC(=CC=C4)OC

>  <InChI Std. ID>
InChI=1S/C27H29N5O6S/c1-27(2,3)19-9-11-22(12-10-19)39(33,34)32-24-23(38-21-8-5-7-20(17-21)35-4)25(31-18-30-24)36-15-16-37-26-28-13-6-14-29-26/h5-14,17-18H,15-16H2,1-4H3,(H,30,31,32)

>  <InChI Key>
CVAAEKLPFPRDCE-UHFFFAOYSA-N

