
 CHEMBL159447

 58 60  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL159447

>  <PubChem CID>
44374895

>  <Formula>
C25H26N2O4S

>  <Molecular Weight>
450.553000

>  <IUPAC Name>
(E)-6-[3-[2-(benzenesulfonamido)ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)S(=O)(=O)NCCC2=CC=CC(=C2)C(=CCCCC(=O)O)C3=CN=CC=C3

>  <Isomeric SMILES>
C1=CC=C(C=C1)S(=O)(=O)NCCC2=CC=CC(=C2)/C(=C\CCCC(=O)O)/C3=CN=CC=C3

>  <InChI Std. ID>
InChI=1S/C25H26N2O4S/c28-25(29)14-5-4-13-24(22-10-7-16-26-19-22)21-9-6-8-20(18-21)15-17-27-32(30,31)23-11-2-1-3-12-23/h1-3,6-13,16,18-19,27H,4-5,14-15,17H2,(H,28,29)/b24-13+

>  <InChI Key>
BXVLOKOSLGIICL-ZMOGYAJESA-N

