
 CHEMBL332488

 89 94  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL332488

>  <PubChem CID>
15513859

>  <Formula>
C35H41FN4O7S

>  <Molecular Weight>
680.792000

>  <IUPAC Name>
(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-N-[2-(methanesulfonamido)-2-oxoethyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(=O)N1C(CC(=O)C2=CC=CC=C2N(C(=O)C1CC34CC5CC(C3)CC(C5)C4)CC6=CC=CC=C6F)C(=O)NCC(=O)NS(=O)(=O)C

>  <Isomeric SMILES>
CC(=O)N1[C@@H](CC(=O)C2=CC=CC=C2N(C(=O)[C@H]1CC34CC5CC(C3)CC(C5)C4)CC6=CC=CC=C6F)C(=O)NCC(=O)NS(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C35H41FN4O7S/c1-21(41)40-29(33(44)37-19-32(43)38-48(2,46)47)14-31(42)26-8-4-6-10-28(26)39(20-25-7-3-5-9-27(25)36)34(45)30(40)18-35-15-22-11-23(16-35)13-24(12-22)17-35/h3-10,22-24,29-30H,11-20H2,1-2H3,(H,37,44)(H,38,43)/t22?,23?,24?,29-,30+,35?/m0/s1

>  <InChI Key>
ALOLWRPDHLBHRP-SJOJHCRDSA-N

