
 CHEMBL1956857

101104  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1956857

>  <PubChem CID>
57401771

>  <Formula>
C36H45Cl2F3N6O8S

>  <Molecular Weight>
849.745000

>  <IUPAC Name>
2,4-dichloro-N-[4-[4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carbonyl]oxan-4-yl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)NC4(CCOCC4)C(=O)N5CCN(CC5)C(=O)C(CCCCN)N)Cl)C.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)NC4(CCOCC4)C(=O)N5CCN(CC5)C(=O)[C@H](CCCCN)N)Cl)C.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C34H44Cl2N6O6S.C2HF3O2/c1-22-20-23(2)39-31-24(22)6-5-8-28(31)48-21-25-26(35)9-10-29(30(25)36)49(45,46)40-34(11-18-47-19-12-34)33(44)42-16-14-41(15-17-42)32(43)27(38)7-3-4-13-37;3-2(4,5)1(6)7/h5-6,8-10,20,27,40H,3-4,7,11-19,21,37-38H2,1-2H3;(H,6,7)/t27-;/m0./s1

>  <InChI Key>
BOGSDEWWCZKTRA-YCBFMBTMSA-N

