
 CHEMBL170493

 75 79  0  0  0  0  0  0  0  0999 V2000
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    2.3052   -1.3443    1.0160 C   0  0  0  0  0
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    6.7487    1.1092   -0.1337 C   0  0  0  0  0
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    9.0492    7.9635    1.5926 C   0  0  0  0  0
   10.2046    7.7871    0.5830 C   0  0  0  0  0
    8.2563    9.2182    1.1605 C   0  0  0  0  0
    9.6379    8.2527    2.9894 C   0  0  0  0  0
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    2.9971   -1.0749    3.0488 H   0  0  0  0  0
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    1.9381   -1.4881   -1.1087 H   0  0  0  0  0
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   12.7088    3.1333   -0.5849 H   0  0  0  0  0
   13.8588    1.5911   -2.1807 H   0  0  0  0  0
   12.6138   -0.4160   -2.9917 H   0  0  0  0  0
    4.9306    2.0796   -0.2742 H   0  0  0  0  0
    8.5505    3.3223    2.2584 H   0  0  0  0  0
    9.8449    5.4019    2.2664 H   0  0  0  0  0
    6.3065    7.5798    1.0384 H   0  0  0  0  0
    5.0394    5.5080    1.0411 H   0  0  0  0  0
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   10.8156    8.6949    0.5188 H   0  0  0  0  0
    9.8206    7.5710   -0.4210 H   0  0  0  0  0
    7.4358    9.4356    1.8544 H   0  0  0  0  0
    7.8323    9.1008    0.1563 H   0  0  0  0  0
    8.9007   10.1050    1.1355 H   0  0  0  0  0
    8.8450    8.3615    3.7388 H   0  0  0  0  0
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   10.3079    7.4563    3.3305 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL170493

>  <PubChem CID>
44381125

>  <Formula>
C32H31BrN6O4S

>  <Molecular Weight>
675.602000

>  <IUPAC Name>
N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)-2-pyridin-2-ylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=CC=C(C=C1)C2=C(N=C(N=C2OCCOC3=NC=C(C=N3)Br)C4=CC=CC=N4)NS(=O)(=O)C5=CC=C(C=C5)C(C)(C)C

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C2=C(N=C(N=C2OCCOC3=NC=C(C=N3)Br)C4=CC=CC=N4)NS(=O)(=O)C5=CC=C(C=C5)C(C)(C)C

>  <InChI Std. ID>
InChI=1S/C32H31BrN6O4S/c1-21-8-10-22(11-9-21)27-29(39-44(40,41)25-14-12-23(13-15-25)32(2,3)4)37-28(26-7-5-6-16-34-26)38-30(27)42-17-18-43-31-35-19-24(33)20-36-31/h5-16,19-20H,17-18H2,1-4H3,(H,37,38,39)

>  <InChI Key>
CILITEGULAWVQL-UHFFFAOYSA-N

