
 CHEMBL544661

 62 63  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL544661

>  <PubChem CID>
44264149

>  <Formula>
C21H35NO4S

>  <Molecular Weight>
397.574000

>  <IUPAC Name>
1-[4-[2-(cyclohexylmethylsulfonyl)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol

>  <XlogP>
3.800

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)NCC(COC1=CC=C(C=C1)CCS(=O)(=O)CC2CCCCC2)O

>  <Isomeric SMILES>
CC(C)NCC(COC1=CC=C(C=C1)CCS(=O)(=O)CC2CCCCC2)O

>  <InChI Std. ID>
InChI=1S/C21H35NO4S/c1-17(2)22-14-20(23)15-26-21-10-8-18(9-11-21)12-13-27(24,25)16-19-6-4-3-5-7-19/h8-11,17,19-20,22-23H,3-7,12-16H2,1-2H3

>  <InChI Key>
ADDQCNYUROCHIW-UHFFFAOYSA-N

