
 CHEMBL326380

 73 77  0  0  0  0  0  0  0  0999 V2000
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    4.1724    1.1386   -6.4485 C   0  0  0  0  0
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   -0.5970    0.2971    0.4707 H   0  0  0  0  0
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   -0.0234    0.5780   -5.8468 H   0  0  0  0  0
    3.9073    0.2522   -4.0608 H   0  0  0  0  0
    2.8926   -0.5208   -2.0032 H   0  0  0  0  0
    4.4425    1.9203   -5.7288 H   0  0  0  0  0
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    4.7083    0.2224   -6.1748 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL326380

>  <PubChem CID>
9894972

>  <Formula>
C31H31N5O4S2

>  <Molecular Weight>
601.740000

>  <IUPAC Name>
4-tert-butyl-N-[5-(4-methylphenyl)-6-[2-(5-thiophen-3-ylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C31H31N5O4S2/c1-21-5-7-22(8-6-21)27-28(36-42(37,38)26-11-9-25(10-12-26)31(2,3)4)34-20-35-29(27)39-14-15-40-30-32-17-24(18-33-30)23-13-16-41-19-23/h5-13,16-20H,14-15H2,1-4H3,(H,34,35,36)

>  <InChI Key>
DDDLHQVGWTUWPG-UHFFFAOYSA-N

