
 CHEMBL291125

 89 93  0  0  0  0  0  0  0  0999 V2000
   10.3141   13.3362    6.4354 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL291125

>  <PubChem CID>
11411528

>  <Formula>
C36H40N4O6S3

>  <Molecular Weight>
720.918000

>  <IUPAC Name>
butyl N-[5-(2-methylpropyl)-3-[4-[[4-oxo-2-propyl-6-(thiophene-2-carbonylamino)quinazolin-3-yl]methyl]phenyl]thiophen-2-yl]sulfonylcarbamate

>  <XlogP>
7.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCOC(=O)NS(=O)(=O)C1=C(C=C(S1)CC(C)C)C2=CC=C(C=C2)CN3C(=NC4=C(C3=O)C=C(C=C4)NC(=O)C5=CC=CS5)CCC

>  <Isomeric SMILES>
CCCCOC(=O)NS(=O)(=O)C1=C(C=C(S1)CC(C)C)C2=CC=C(C=C2)CN3C(=NC4=C(C3=O)C=C(C=C4)NC(=O)C5=CC=CS5)CCC

>  <InChI Std. ID>
InChI=1S/C36H40N4O6S3/c1-5-7-17-46-36(43)39-49(44,45)35-28(21-27(48-35)19-23(3)4)25-13-11-24(12-14-25)22-40-32(9-6-2)38-30-16-15-26(20-29(30)34(40)42)37-33(41)31-10-8-18-47-31/h8,10-16,18,20-21,23H,5-7,9,17,19,22H2,1-4H3,(H,37,41)(H,39,43)

>  <InChI Key>
FMLPHTMNHWCUHR-UHFFFAOYSA-N

