
 CHEMBL98665

102106  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL98665

>  <PubChem CID>
10033116

>  <Formula>
C43H47FN4O6S

>  <Molecular Weight>
766.929000

>  <IUPAC Name>
3-methylbutyl N-[2-[4-[[5-[3-(N-benzoylanilino)propanoyl]-4-ethyl-2-propylimidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate

>  <XlogP>
8.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCC1=NC(=C(N1CC2=C(C=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)OCCC(C)C)F)C(=O)CCN(C4=CC=CC=C4)C(=O)C5=CC=CC=C5)CC

>  <Isomeric SMILES>
CCCC1=NC(=C(N1CC2=C(C=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)OCCC(C)C)F)C(=O)CCN(C4=CC=CC=C4)C(=O)C5=CC=CC=C5)CC

>  <InChI Std. ID>
InChI=1S/C43H47FN4O6S/c1-5-15-40-45-37(6-2)41(38(49)24-26-47(34-18-11-8-12-19-34)42(50)31-16-9-7-10-17-31)48(40)29-33-23-22-32(28-36(33)44)35-20-13-14-21-39(35)55(52,53)46-43(51)54-27-25-30(3)4/h7-14,16-23,28,30H,5-6,15,24-27,29H2,1-4H3,(H,46,51)

>  <InChI Key>
ADYRAXCAXZNNFK-UHFFFAOYSA-N

