
 CHEMBL112134

 60 64  0  0  0  0  0  0  0  0999 V2000
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    1.9274   -1.1921    0.6734 C   0  0  0  0  0
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    7.9010   -5.5736    1.2183 O   0  0  0  0  0
    8.2120   -6.4860    0.2380 C   0  0  0  0  0
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    9.3429   -8.3966   -0.2935 C   0  0  0  0  0
    8.9080   -8.3401   -1.5965 C   0  0  0  0  0
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    7.7366   -6.3272   -1.0102 N   0  0  0  0  0
    9.3915   -9.6305   -2.8700 Br  0  0  0  0  0
    5.7569    2.3375   -0.2196 N   0  0  0  0  0
    5.2970    2.8508   -1.7640 S   0  0  0  0  0
    5.4257    4.2936   -1.7488 O   0  0  0  0  0
    5.9381    2.0497   -2.7840 O   0  0  0  0  0
    3.5578    2.4931   -1.8049 C   0  0  0  0  0
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    1.2666    3.1784   -1.3824 C   0  0  0  0  0
    0.3260    4.0874   -0.8710 C   0  0  0  0  0
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   -0.5711    1.7930   -2.1765 C   0  0  0  0  0
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    1.7397    1.1121   -2.5815 C   0  0  0  0  0
    3.1089    1.3560   -2.4766 C   0  0  0  0  0
    0.4909   -2.6431    1.3113 H   0  0  0  0  0
   -0.1073   -1.4909    0.0855 H   0  0  0  0  0
    0.0847   -0.9859    1.7734 H   0  0  0  0  0
    1.9485    0.4874    2.0320 H   0  0  0  0  0
    4.2655    1.0898    1.5949 H   0  0  0  0  0
    4.5361   -2.1169   -1.2914 H   0  0  0  0  0
    2.2462   -2.7662   -0.7699 H   0  0  0  0  0
    9.7614    0.6954   -0.4792 H   0  0  0  0  0
    8.3556   -2.9387    1.0475 H   0  0  0  0  0
    8.2863   -3.5786   -0.6131 H   0  0  0  0  0
    6.1988   -4.9343    0.1331 H   0  0  0  0  0
    6.4226   -4.2736    1.7165 H   0  0  0  0  0
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    6.2604    3.1161    0.2061 H   0  0  0  0  0
    3.0110    4.3082   -0.7743 H   0  0  0  0  0
    0.6532    4.9926   -0.3638 H   0  0  0  0  0
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    1.4055    0.2146   -3.0971 H   0  0  0  0  0
    3.8121    0.6559   -2.9209 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
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  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
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 38 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL112134

>  <PubChem CID>
10897248

>  <Formula>
C27H22BrN5O4S

>  <Molecular Weight>
592.468000

>  <IUPAC Name>
N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]naphthalene-2-sulfonamide

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=CC=C(C=C1)C2=C(N=CN=C2OCCOC3=NC=C(C=N3)Br)NS(=O)(=O)C4=CC5=CC=CC=C5C=C4

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C2=C(N=CN=C2OCCOC3=NC=C(C=N3)Br)NS(=O)(=O)C4=CC5=CC=CC=C5C=C4

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

>  <InChI Key>
FQOUOALOMZURHX-UHFFFAOYSA-N

