
 CHEMBL3944843

 76 80  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3944843

>  <PubChem CID>
134145418

>  <Formula>
C34H33ClFN3O3S

>  <Molecular Weight>
618.164000

>  <IUPAC Name>
3-[[4-[(2R)-1-(4-chlorophenyl)-1-[5-fluoro-7-(2-methylpyrazol-3-yl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid

>  <XlogP>
8.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC(C1=CC=C(C=C1)C(=O)NCCC(=O)O)C(C2=CC=C(C=C2)Cl)C3=CSC4=C(C=C(C=C34)F)C5=CC=NN5C

>  <Isomeric SMILES>
CCCC[C@@H](C1=CC=C(C=C1)C(=O)NCCC(=O)O)C(C2=CC=C(C=C2)Cl)C3=CSC4=C(C=C(C=C34)F)C5=CC=NN5C

>  <InChI Std. ID>
InChI=1S/C34H33ClFN3O3S/c1-3-4-5-26(21-6-8-23(9-7-21)34(42)37-16-15-31(40)41)32(22-10-12-24(35)13-11-22)29-20-43-33-27(29)18-25(36)19-28(33)30-14-17-38-39(30)2/h6-14,17-20,26,32H,3-5,15-16H2,1-2H3,(H,37,42)(H,40,41)/t26-,32?/m0/s1

>  <InChI Key>
AQUZMSQNDJPTEI-RNWYOQHESA-N

