
 CHEMBL544661

 64 64  0  0  0  0  0  0  0  0999 V2000
    9.5853    2.4660    1.7500 C   0  0  0  0  0
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    9.0786    2.2685   -1.6936 H   0  0  0  0  0
   10.6017    2.1831   -0.7704 H   0  0  0  0  0
    7.2657    1.5244    0.7139 H   0  0  0  0  0
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    0.2114    3.9217    6.5177 H   0  0  0  0  0
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    4.5646    4.2235   -1.5753 H   0  0  0  0  0
    0.0416   -1.3752   -2.4492 H   0  0  0  0  0
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  1 30  1  0  0  0
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  6 27  1  0  0  0
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  7  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL544661

>  <PubChem CID>
45259222

>  <Formula>
C21H36ClNO4S

>  <Molecular Weight>
434.032000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C21H35NO4S.ClH/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;1H

>  <InChI Key>
ARIZSKVTPLFQQH-UHFFFAOYSA-N

