
 CHEMBL300832

 84 89  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL300832

>  <PubChem CID>
44300700

>  <Formula>
C33H41BrN2O5S2

>  <Molecular Weight>
689.724000

>  <IUPAC Name>


>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)O.CN(C1CCC2(CCCO2)CC1N3CCCC3)C(=O)C4CCC5=C(SC6=CC=CC4=C56)Br

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)O.CN([C@H]1CCC2(CCCO2)C[C@@H]1N3CCCC3)C(=O)C4CCC5=C(SC6=CC=CC4=C56)Br

>  <InChI Std. ID>
InChI=1S/C26H33BrN2O2S.C7H8O3S/c1-28(20-10-12-26(11-5-15-31-26)16-21(20)29-13-2-3-14-29)25(30)18-8-9-19-23-17(18)6-4-7-22(23)32-24(19)27;1-6-2-4-7(5-3-6)11(8,9)10/h4,6-7,18,20-21H,2-3,5,8-16H2,1H3;2-5H,1H3,(H,8,9,10)/t18?,20-,21-,26?;/m0./s1

>  <InChI Key>
AIMWFNWWJCDYBJ-BQMNXBBOSA-N

