
 CHEMBL3114468

 70 75  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3114468

>  <PubChem CID>
59554942

>  <Formula>
C30H31N5O3S

>  <Molecular Weight>
541.670000

>  <IUPAC Name>
5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC1N2CC3=CC=CC=C3NC2=O)C(=O)CC4C(=O)N(C(S4)C5=CC=CC=C5)CC6=CN=CC=C6

>  <Isomeric SMILES>
C1CN(CCC1N2CC3=CC=CC=C3NC2=O)C(=O)CC4C(=O)N(C(S4)C5=CC=CC=C5)CC6=CN=CC=C6

>  <InChI Std. ID>
InChI=1S/C30H31N5O3S/c36-27(33-15-12-24(13-16-33)34-20-23-10-4-5-11-25(23)32-30(34)38)17-26-28(37)35(19-21-7-6-14-31-18-21)29(39-26)22-8-2-1-3-9-22/h1-11,14,18,24,26,29H,12-13,15-17,19-20H2,(H,32,38)

>  <InChI Key>
AEDPQOMRRIKEBB-UHFFFAOYSA-N

