
 CHEMBL175523

 75 78  0  0  0  0  0  0  0  0999 V2000
    3.5216    4.9211    5.9465 C   0  0  0  0  0
    2.9788    3.7983    5.0404 C   0  0  0  0  0
    3.3568    2.4322    5.6616 C   0  0  0  0  0
    1.4350    3.8701    5.0490 C   0  0  0  0  0
    3.5851    3.9817    3.6361 C   0  0  0  0  0
    4.8871    3.5271    3.3556 C   0  0  0  0  0
    5.4682    3.7134    2.1002 C   0  0  0  0  0
    4.7571    4.3686    1.0946 C   0  0  0  0  0
    3.4718    4.8413    1.3398 C   0  0  0  0  0
    2.8974    4.6519    2.6038 C   0  0  0  0  0
    5.5659    4.6233   -0.4681 S   0  0  0  0  0
    6.9603    4.8535   -0.1603 O   0  0  0  0  0
    5.1292    3.5394   -1.3230 O   0  0  0  0  0
    4.8408    6.0308   -1.0789 N   0  0  0  0  0
    5.7528    7.0857   -1.3653 C   0  0  0  0  0
    5.5827    8.3552   -0.8366 C   0  0  0  0  0
    6.5457    9.2572   -1.2684 C   0  0  0  0  0
    7.5315    8.9617   -2.1367 N   0  0  0  0  0
    7.5263    7.7194   -2.6236 C   0  0  0  0  0
    6.6503    6.7632   -2.3102 N   0  0  0  0  0
    6.4927   10.5403   -0.7491 O   0  0  0  0  0
    7.2111   11.5208   -1.5014 C   0  0  0  0  0
    6.3571   12.0511   -2.6541 C   0  0  0  0  0
    7.0836   12.9801   -3.4565 O   0  0  0  0  0
    7.9121   12.3669   -4.3691 C   0  0  0  0  0
    9.0100   13.0627   -4.6920 N   0  0  0  0  0
    9.8277   12.4852   -5.5986 C   0  0  0  0  0
    9.5819   11.2679   -6.2010 C   0  0  0  0  0
    8.4169   10.6540   -5.7910 C   0  0  0  0  0
    7.5612   11.1795   -4.8881 N   0  0  0  0  0
   10.6711   10.5485   -7.3908 S   0  0  0  0  0
    9.9859   11.3068   -8.8877 C   0  0  0  0  0
    4.4355    8.7602   -0.0150 C   0  0  0  0  0
    3.4580    9.6061   -0.5630 C   0  0  0  0  0
    2.3760   10.0531    0.1990 C   0  0  0  0  0
    2.2075    9.6177    1.5206 C   0  0  0  0  0
    3.1726    8.7656    2.0697 C   0  0  0  0  0
    4.2796    8.3498    1.3133 C   0  0  0  0  0
    1.0850   10.0507    2.1736 O   0  0  0  0  0
    0.9113    9.6513    3.5244 C   0  0  0  0  0
    1.5023   10.8782   -0.4630 O   0  0  0  0  0
    1.3128   12.1283    0.1988 C   0  0  0  0  0
    3.2519    5.9109    5.5587 H   0  0  0  0  0
    4.6148    4.8864    6.0208 H   0  0  0  0  0
    3.1190    4.8402    6.9625 H   0  0  0  0  0
    4.4284    2.3509    5.8722 H   0  0  0  0  0
    3.0806    1.6051    4.9973 H   0  0  0  0  0
    2.8443    2.2770    6.6181 H   0  0  0  0  0
    1.0673    4.8645    4.7732 H   0  0  0  0  0
    1.0348    3.6567    6.0468 H   0  0  0  0  0
    0.9998    3.1406    4.3552 H   0  0  0  0  0
    5.4837    3.0266    4.1150 H   0  0  0  0  0
    6.4776    3.3475    1.9177 H   0  0  0  0  0
    2.9064    5.3628    0.5714 H   0  0  0  0  0
    1.8982    5.0505    2.7606 H   0  0  0  0  0
    4.3648    5.7500   -1.9361 H   0  0  0  0  0
    8.3004    7.4660   -3.3400 H   0  0  0  0  0
    8.2024   11.1772   -1.8209 H   0  0  0  0  0
    7.4193   12.3536   -0.8179 H   0  0  0  0  0
    5.5089   12.5996   -2.2250 H   0  0  0  0  0
    5.8891   11.2498   -3.2395 H   0  0  0  0  0
   10.7200   13.0604   -5.8326 H   0  0  0  0  0
    8.1174    9.6885   -6.1887 H   0  0  0  0  0
   10.5671   10.9799   -9.7542 H   0  0  0  0  0
   10.0376   12.3969   -8.8248 H   0  0  0  0  0
    8.9460   11.0004   -9.0300 H   0  0  0  0  0
    3.5415    9.9462   -1.5934 H   0  0  0  0  0
    3.0969    8.4001    3.0895 H   0  0  0  0  0
    5.0189    7.6995    1.7775 H   0  0  0  0  0
   -0.0172   10.1040    3.8886 H   0  0  0  0  0
    1.7281   10.0182    4.1534 H   0  0  0  0  0
    0.8045    8.5643    3.6043 H   0  0  0  0  0
    1.1772   12.8940   -0.5705 H   0  0  0  0  0
    2.1731   12.4233    0.8124 H   0  0  0  0  0
    0.4026   12.0977    0.8039 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 46  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  4 49  1  0  0  0
  4 50  1  0  0  0
  4 51  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 52  1  0  0  0
  7  8  2  0  0  0
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  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 54  1  0  0  0
 10 55  1  0  0  0
 11 14  1  0  0  0
 11 13  2  0  0  0
 11 12  2  0  0  0
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 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
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 21 22  1  0  0  0
 22 23  1  0  0  0
 22 58  1  0  0  0
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 23 24  1  0  0  0
 23 60  1  0  0  0
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 24 25  1  0  0  0
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 27 28  2  0  0  0
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 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 63  1  0  0  0
 31 32  1  0  0  0
 32 64  1  0  0  0
 32 65  1  0  0  0
 32 66  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 67  1  0  0  0
 35 36  2  0  0  0
 35 41  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  2  0  0  0
 37 68  1  0  0  0
 38 69  1  0  0  0
 39 40  1  0  0  0
 40 70  1  0  0  0
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 41 42  1  0  0  0
 42 73  1  0  0  0
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 42 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL175523

>  <PubChem CID>
11767252

>  <Formula>
C29H33N5O6S2

>  <Molecular Weight>
611.732000

>  <IUPAC Name>
4-tert-butyl-N-[5-(3,4-dimethoxyphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
12

>  <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)OC)OC

>  <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)OC)OC

>  <InChI Std. ID>
InChI=1S/C29H33N5O6S2/c1-29(2,3)20-8-10-22(11-9-20)42(35,36)34-26-25(19-7-12-23(37-4)24(15-19)38-5)27(33-18-32-26)39-13-14-40-28-30-16-21(41-6)17-31-28/h7-12,15-18H,13-14H2,1-6H3,(H,32,33,34)

>  <InChI Key>
HLTLKXRFUHPDRK-UHFFFAOYSA-N

