
 CHEMBL218486

 70 72  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL218486

>  <PubChem CID>
44419473

>  <Formula>
C25H32BrClN6O4S

>  <Molecular Weight>
627.983000

>  <IUPAC Name>
2-(2-bromophenyl)-1-[4-chloro-3-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pentan-3-ylsulfamoyl]-2-hydroxyphenyl]-3-cyanoguanidine

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC(CC)(NS(=O)(=O)C1=C(C=CC(=C1O)NC(=NC2=CC=CC=C2Br)NC#N)Cl)N3CC(OC(C3)C)C

>  <Isomeric SMILES>
CCC(CC)(NS(=O)(=O)C1=C(C=CC(=C1O)NC(=NC2=CC=CC=C2Br)NC#N)Cl)N3C[C@H](O[C@H](C3)C)C

>  <InChI Std. ID>
InChI=1S/C25H32BrClN6O4S/c1-5-25(6-2,33-13-16(3)37-17(4)14-33)32-38(35,36)23-19(27)11-12-21(22(23)34)31-24(29-15-28)30-20-10-8-7-9-18(20)26/h7-12,16-17,32,34H,5-6,13-14H2,1-4H3,(H2,29,30,31)/t16-,17+

>  <InChI Key>
DNQSYCVLRVJIIH-CALCHBBNSA-N

