
 CHEMBL136871

 73 77  0  0  0  0  0  0  0  0999 V2000
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    0.2945   -2.3061    0.1348 H   0  0  0  0  0
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    4.8786   -0.1427    2.0770 H   0  0  0  0  0
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   13.4511    0.4351   -2.2930 H   0  0  0  0  0
    6.5268    2.9931    0.3333 H   0  0  0  0  0
    4.7767    5.1169    0.2496 H   0  0  0  0  0
    2.6832    6.2974    0.6999 H   0  0  0  0  0
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    1.1930    7.8815   -0.0907 H   0  0  0  0  0
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    0.7530    7.5852   -1.7767 H   0  0  0  0  0
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    0.5390    6.1863    1.7285 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL136871

>  <PubChem CID>
44380952

>  <Formula>
C31H30BrN5O4S2

>  <Molecular Weight>
680.636000

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

>  <XlogP>
7.4

>  <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=CS4)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=CS4)NS(=O)(=O)C5=CC=C(C=C5)C(C)(C)C

>  <InChI Std. ID>
InChI=1S/C31H30BrN5O4S2/c1-20-7-9-21(10-8-20)26-28(37-43(38,39)24-13-11-22(12-14-24)31(2,3)4)35-27(25-6-5-17-42-25)36-29(26)40-15-16-41-30-33-18-23(32)19-34-30/h5-14,17-19H,15-16H2,1-4H3,(H,35,36,37)

>  <InChI Key>
GOFLEZZSYRHWQC-UHFFFAOYSA-N

