
 CHEMBL311160

 84 88  0  0  0  0  0  0  0  0999 V2000
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    5.5721    0.0456   -7.7008 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL311160

>  <PubChem CID>
44315351

>  <Formula>
C36H35F2N5O5S

>  <Molecular Weight>
687.763000

>  <IUPAC Name>
4-ethyl-N-[2-[4-[[2-ethyl-4-oxo-6-(propan-2-ylcarbamoylamino)quinazolin-3-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC1=CC(=C(C=C1)C(=O)NS(=O)(=O)C2=CC=CC=C2C3=CC(=C(C=C3)CN4C(=NC5=C(C4=O)C=C(C=C5)NC(=O)NC(C)C)CC)F)F

>  <Isomeric SMILES>
CCC1=CC(=C(C=C1)C(=O)NS(=O)(=O)C2=CC=CC=C2C3=CC(=C(C=C3)CN4C(=NC5=C(C4=O)C=C(C=C5)NC(=O)NC(C)C)CC)F)F

>  <InChI Std. ID>
InChI=1S/C36H35F2N5O5S/c1-5-22-11-15-27(30(38)17-22)34(44)42-49(47,48)32-10-8-7-9-26(32)23-12-13-24(29(37)18-23)20-43-33(6-2)41-31-16-14-25(19-28(31)35(43)45)40-36(46)39-21(3)4/h7-19,21H,5-6,20H2,1-4H3,(H,42,44)(H2,39,40,46)

>  <InChI Key>
FRKWBPZUTQTJCZ-UHFFFAOYSA-N

