
 CHEMBL445481

 77 78  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL445481

>  <PubChem CID>
42639492

>  <Formula>
C29H37Cl2N3O5S

>  <Molecular Weight>
610.591000

>  <IUPAC Name>
2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CS(=O)(=O)NC(=O)C1=C(C=C(C=C1)C2=CC=C(C=C2)CCNCC(C3=CN=CC=C3)O)OC4CCCCC4.Cl.Cl

>  <Isomeric SMILES>
CS(=O)(=O)NC(=O)C1=C(C=C(C=C1)C2=CC=C(C=C2)CCNC[C@@H](C3=CN=CC=C3)O)OC4CCCCC4.Cl.Cl

>  <InChI Std. ID>
InChI=1S/C29H35N3O5S.2ClH/c1-38(35,36)32-29(34)26-14-13-23(18-28(26)37-25-7-3-2-4-8-25)22-11-9-21(10-12-22)15-17-31-20-27(33)24-6-5-16-30-19-24;;/h5-6,9-14,16,18-19,25,27,31,33H,2-4,7-8,15,17,20H2,1H3,(H,32,34);2*1H/t27-;;/m0../s1

>  <InChI Key>
ZUIRACGVBZOKRD-LPCSYZHESA-N

