
 CHEMBL177373

 63 66  0  0  0  0  0  0  0  0999 V2000
    2.1107   -4.8520    2.8759 C   0  0  0  0  0
    3.1377   -3.8480    2.4470 C   0  0  0  0  0
    3.1387   -2.5678    2.9956 C   0  0  0  0  0
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    5.0726   -3.2123    1.1206 C   0  0  0  0  0
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    6.0215   -0.8706    1.1114 C   0  0  0  0  0
    5.6718    0.4287    0.7432 C   0  0  0  0  0
    6.4446    1.3215    0.0972 N   0  0  0  0  0
    7.6822    0.9136   -0.1656 C   0  0  0  0  0
    8.1920   -0.2641    0.1850 N   0  0  0  0  0
    7.3623   -1.1174    0.8301 C   0  0  0  0  0
    7.8999   -2.3383    1.1886 O   0  0  0  0  0
    9.3152   -2.3054    1.3992 C   0  0  0  0  0
   10.0916   -2.6730    0.1357 C   0  0  0  0  0
   11.4811   -2.6822    0.4619 O   0  0  0  0  0
   12.1634   -3.7476   -0.0701 C   0  0  0  0  0
   13.2479   -4.1208    0.6257 N   0  0  0  0  0
   13.9214   -5.1869    0.1457 C   0  0  0  0  0
   13.5510   -5.8691   -0.9894 C   0  0  0  0  0
   12.4387   -5.3842   -1.6377 C   0  0  0  0  0
   11.7282   -4.3202   -1.2058 N   0  0  0  0  0
   14.4936   -7.3694   -1.6069 Br  0  0  0  0  0
    4.4162    1.0263    1.0376 N   0  0  0  0  0
    4.4469    1.9731    2.4617 S   0  0  0  0  0
    3.0758    2.1296    2.8963 O   0  0  0  0  0
    5.4362    1.4239    3.3710 O   0  0  0  0  0
    5.0081    3.5826    1.9319 C   0  0  0  0  0
    6.1990    4.0582    2.5056 C   0  0  0  0  0
    6.6598    5.3308    2.1978 C   0  0  0  0  0
    5.9431    6.1266    1.3090 C   0  0  0  0  0
    4.7547    5.6691    0.7172 C   0  0  0  0  0
    4.0679    6.5053   -0.1785 C   0  0  0  0  0
    2.8809    6.0959   -0.7800 C   0  0  0  0  0
    2.3534    4.8502   -0.4779 C   0  0  0  0  0
    3.0178    4.0106    0.4190 C   0  0  0  0  0
    4.2462    4.3809    1.0298 C   0  0  0  0  0
   -4.1327    0.0065   -0.8721 O   0  0  0  0  0
    2.0131   -5.6577    2.1409 H   0  0  0  0  0
    1.1271   -4.3780    2.9678 H   0  0  0  0  0
    2.3868   -5.2879    3.8407 H   0  0  0  0  0
    2.3907   -2.2829    3.7334 H   0  0  0  0  0
    4.0447   -0.6583    3.0921 H   0  0  0  0  0
    5.8045   -3.5134    0.3731 H   0  0  0  0  0
    4.1890   -5.1774    1.1113 H   0  0  0  0  0
    8.3305    1.5965   -0.7030 H   0  0  0  0  0
    9.5331   -3.0591    2.1661 H   0  0  0  0  0
    9.6595   -1.3580    1.8364 H   0  0  0  0  0
    9.9316   -1.9402   -0.6622 H   0  0  0  0  0
    9.7068   -3.6351   -0.2255 H   0  0  0  0  0
   14.7881   -5.4794    0.7309 H   0  0  0  0  0
   12.0626   -5.8460   -2.5458 H   0  0  0  0  0
    4.2064    1.6352    0.2484 H   0  0  0  0  0
    6.7650    3.4513    3.2104 H   0  0  0  0  0
    7.5706    5.7083    2.6563 H   0  0  0  0  0
    6.3198    7.1239    1.0869 H   0  0  0  0  0
    4.4540    7.4956   -0.4142 H   0  0  0  0  0
    2.3628    6.7556   -1.4711 H   0  0  0  0  0
    1.4178    4.5301   -0.9303 H   0  0  0  0  0
    2.5314    3.0640    0.6428 H   0  0  0  0  0
   -3.8138   -0.2998   -0.0095 H   0  0  0  0  0
   -3.4728   -0.3290   -1.4971 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  4  5  2  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 45  1  0  0  0
  7 46  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
 11 47  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
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 18 23  1  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
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 25 54  1  0  0  0
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 26 27  2  0  0  0
 29 30  2  0  0  0
 29 38  1  0  0  0
 30 31  1  0  0  0
 30 55  1  0  0  0
 31 32  2  0  0  0
 31 56  1  0  0  0
 32 33  1  0  0  0
 32 57  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 58  1  0  0  0
 35 36  2  0  0  0
 35 59  1  0  0  0
 36 37  1  0  0  0
 36 60  1  0  0  0
 37 38  2  0  0  0
 37 61  1  0  0  0
 39 62  1  0  0  0
 39 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL177373

>  <PubChem CID>
44387542

>  <Formula>
C27H24BrN5O5S

>  <Molecular Weight>
610.483000

>  <IUPAC Name>
N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]naphthalene-1-sulfonamide;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=CC5=CC=CC=C54.O

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C2=C(N=CN=C2OCCOC3=NC=C(C=N3)Br)NS(=O)(=O)C4=CC=CC5=CC=CC=C54.O

>  <InChI Std. ID>
InChI=1S/C27H22BrN5O4S.H2O/c1-18-9-11-20(12-10-18)24-25(33-38(34,35)23-8-4-6-19-5-2-3-7-22(19)23)31-17-32-26(24)36-13-14-37-27-29-15-21(28)16-30-27;/h2-12,15-17H,13-14H2,1H3,(H,31,32,33);1H2

>  <InChI Key>
GHGKPGKEEVXFLY-UHFFFAOYSA-N

