
 CHEMBL177924

 66 68  0  0  0  0  0  0  0  0999 V2000
    1.4297   -1.9691    2.0591 C   0  0  0  0  0
    2.7438   -1.5023    1.5058 C   0  0  0  0  0
    3.7678   -1.0774    2.3553 C   0  0  0  0  0
    4.9922   -0.6604    1.8283 C   0  0  0  0  0
    5.2250   -0.6667    0.4420 C   0  0  0  0  0
    4.2020   -1.1146   -0.4022 C   0  0  0  0  0
    2.9707   -1.5203    0.1245 C   0  0  0  0  0
    6.5325   -0.2562   -0.0779 C   0  0  0  0  0
    6.8818    1.0571   -0.3589 C   0  0  0  0  0
    8.1407    1.4692   -0.5613 N   0  0  0  0  0
    9.0625    0.5108   -0.6701 C   0  0  0  0  0
    8.8429   -0.7990   -0.5402 N   0  0  0  0  0
    7.5788   -1.1540   -0.2444 C   0  0  0  0  0
    7.3006   -2.4953   -0.0483 O   0  0  0  0  0
    8.3209   -3.3937   -0.4890 C   0  0  0  0  0
    9.2007   -3.8265    0.6815 C   0  0  0  0  0
   10.2465   -4.6933    0.2426 O   0  0  0  0  0
   11.3380   -4.0118   -0.2452 C   0  0  0  0  0
   12.0007   -4.6334   -1.2322 N   0  0  0  0  0
   13.0981   -3.9989   -1.6977 C   0  0  0  0  0
   13.5447   -2.7940   -1.2066 C   0  0  0  0  0
   12.7965   -2.2554   -0.1866 C   0  0  0  0  0
   11.6920   -2.8443    0.3171 N   0  0  0  0  0
   15.0755   -1.9422   -1.8788 Br  0  0  0  0  0
    5.9604    2.1214   -0.1861 N   0  0  0  0  0
    5.7633    3.2123   -1.4624 S   0  0  0  0  0
    5.3807    4.4636   -0.8420 O   0  0  0  0  0
    6.8623    3.1397   -2.4008 O   0  0  0  0  0
    4.3121    2.6511   -2.3241 C   0  0  0  0  0
    4.1896    2.9516   -3.6837 C   0  0  0  0  0
    3.0665    2.5198   -4.3927 C   0  0  0  0  0
    2.0650    1.7653   -3.7613 C   0  0  0  0  0
    2.2026    1.4839   -2.3929 C   0  0  0  0  0
    3.3138    1.9327   -1.6708 C   0  0  0  0  0
    0.8573    1.3137   -4.5678 C   0  0  0  0  0
    0.3903   -0.1063   -4.2323 C   0  0  0  0  0
   -0.2948    2.3085   -4.4108 C   0  0  0  0  0
   -0.1950    1.5816    0.1133 O   0  0  0  0  0
    1.3130   -3.0446    1.8913 H   0  0  0  0  0
    0.6036   -1.4363    1.5779 H   0  0  0  0  0
    1.3605   -1.7846    3.1366 H   0  0  0  0  0
    3.6259   -1.0766    3.4337 H   0  0  0  0  0
    5.7774   -0.3478    2.5147 H   0  0  0  0  0
    4.3522   -1.1496   -1.4794 H   0  0  0  0  0
    2.1875   -1.8577   -0.5516 H   0  0  0  0  0
   10.0791    0.8257   -0.8778 H   0  0  0  0  0
    8.8999   -3.0123   -1.3394 H   0  0  0  0  0
    7.8108   -4.2810   -0.8841 H   0  0  0  0  0
    8.5823   -4.4072    1.3775 H   0  0  0  0  0
    9.5553   -2.9768    1.2770 H   0  0  0  0  0
   13.6170   -4.5142   -2.5006 H   0  0  0  0  0
   13.0619   -1.3109    0.2786 H   0  0  0  0  0
    6.1116    2.6468    0.6731 H   0  0  0  0  0
    4.9577    3.5297   -4.1945 H   0  0  0  0  0
    2.9796    2.7759   -5.4472 H   0  0  0  0  0
    1.4445    0.9068   -1.8685 H   0  0  0  0  0
    3.3844    1.7108   -0.6099 H   0  0  0  0  0
    1.1451    1.2993   -5.6280 H   0  0  0  0  0
   -0.0283   -0.1755   -3.2226 H   0  0  0  0  0
    1.2177   -0.8202   -4.3065 H   0  0  0  0  0
   -0.3915   -0.4256   -4.9305 H   0  0  0  0  0
   -0.6314    2.3753   -3.3702 H   0  0  0  0  0
   -1.1517    2.0094   -5.0243 H   0  0  0  0  0
    0.0066    3.3131   -4.7281 H   0  0  0  0  0
    0.5626    2.0591    0.4861 H   0  0  0  0  0
   -0.5896    2.2242   -0.4965 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
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
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 15 48  1  0  0  0
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 18 23  1  0  0  0
 18 19  2  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 29  1  0  0  0
 26 28  2  0  0  0
 26 27  2  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 54  1  0  0  0
 31 32  2  0  0  0
 31 55  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
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 33 56  1  0  0  0
 34 57  1  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
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 36 59  1  0  0  0
 36 60  1  0  0  0
 36 61  1  0  0  0
 37 62  1  0  0  0
 37 63  1  0  0  0
 37 64  1  0  0  0
 38 65  1  0  0  0
 38 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL177924

>  <PubChem CID>
44387545

>  <Formula>
C26H28BrN5O5S

>  <Molecular Weight>
602.504000

>  <IUPAC Name>
N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide;hydrate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C26H26BrN5O4S.H2O/c1-17(2)19-8-10-22(11-9-19)37(33,34)32-24-23(20-6-4-18(3)5-7-20)25(31-16-30-24)35-12-13-36-26-28-14-21(27)15-29-26;/h4-11,14-17H,12-13H2,1-3H3,(H,30,31,32);1H2

>  <InChI Key>
GKGMPRYCKPTCKE-UHFFFAOYSA-N

