
 CHEMBL446806

 79 80  0  0  0  0  0  0  0  0999 V2000
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   11.7514   15.3062    5.3159 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL446806

>  <PubChem CID>
44565930

>  <Formula>
C29H38Cl2N4O5S

>  <Molecular Weight>
625.606000

>  <IUPAC Name>
4-[4-[2-[[(2R)-2-(4-aminopyridin-3-yl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclohexyloxy-N-methylsulfonylbenzamide;dihydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

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

>  <InChI Std. ID>
InChI=1S/C29H36N4O5S.2ClH/c1-39(36,37)33-29(35)24-12-11-22(17-28(24)38-23-5-3-2-4-6-23)21-9-7-20(8-10-21)13-15-32-19-27(34)25-18-31-16-14-26(25)30;;/h7-12,14,16-18,23,27,32,34H,2-6,13,15,19H2,1H3,(H2,30,31)(H,33,35);2*1H/t27-;;/m0../s1

>  <InChI Key>
BOOVWZSHSWNDCQ-LPCSYZHESA-N

