
 CHEMBL3968443

 71 73  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3968443

>  <PubChem CID>
90054490

>  <Formula>
C28H35F2NO4S

>  <Molecular Weight>
519.648000

>  <IUPAC Name>
5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(CCCCCC1=CC=CC=C1)C(C=CC2CC(C(=O)N2CCCC3=CC=C(S3)C(=O)O)(F)F)O

>  <Isomeric SMILES>
C[C@@H](CCCCCC1=CC=CC=C1)[C@@H](/C=C/[C@H]2CC(C(=O)N2CCCC3=CC=C(S3)C(=O)O)(F)F)O

>  <InChI Std. ID>
InChI=1S/C28H35F2NO4S/c1-20(9-4-2-5-10-21-11-6-3-7-12-21)24(32)16-14-22-19-28(29,30)27(35)31(22)18-8-13-23-15-17-25(36-23)26(33)34/h3,6-7,11-12,14-17,20,22,24,32H,2,4-5,8-10,13,18-19H2,1H3,(H,33,34)/b16-14+/t20-,22-,24+/m0/s1

>  <InChI Key>
AGGYHZMNJSBHQQ-WWTZYMIRSA-N

