
 CHEMBL3114495

102107  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3114495

>  <PubChem CID>
59555187

>  <Formula>
C38H53FN6O3S

>  <Molecular Weight>
692.939000

>  <IUPAC Name>
3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)N1CCN(CC1)C2=C(C=CC=C2F)C3N(C(=O)C(S3)CC(=O)N4CCC(CC4)N5CCC6=CC=CC=C6NC5=O)CCC(C)(C)C

>  <Isomeric SMILES>
CC(C)N1CCN(CC1)C2=C(C=CC=C2F)C3N(C(=O)C(S3)CC(=O)N4CCC(CC4)N5CCC6=CC=CC=C6NC5=O)CCC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C38H53FN6O3S/c1-26(2)41-21-23-43(24-22-41)34-29(10-8-11-30(34)39)36-45(20-16-38(3,4)5)35(47)32(49-36)25-33(46)42-17-14-28(15-18-42)44-19-13-27-9-6-7-12-31(27)40-37(44)48/h6-12,26,28,32,36H,13-25H2,1-5H3,(H,40,48)

>  <InChI Key>
AVNPYHOCFYSARF-UHFFFAOYSA-N

