
 CHEMBL1956721

102105  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  44   1  56  -1
M  END

>  <Chemical Name>
CHEMBL1956721

>  <PubChem CID>
57402745

>  <Formula>
C37H46Cl2F3N5O8S

>  <Molecular Weight>
848.757000

>  <IUPAC Name>
[4-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-4-oxobutyl]-trimethylazanium;2,2,2-trifluoroacetate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
13

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

>  <InChI Std. ID>
InChI=1S/C35H46Cl2N5O6S.C2HF3O2/c1-24-22-25(2)38-33-26(24)8-6-9-29(33)48-23-27-28(36)11-12-30(32(27)37)49(45,46)39-35(13-20-47-21-14-35)34(44)41-17-15-40(16-18-41)31(43)10-7-19-42(3,4)5;3-2(4,5)1(6)7/h6,8-9,11-12,22,39H,7,10,13-21,23H2,1-5H3;(H,6,7)/q+1;/p-1

>  <InChI Key>
CSSYLBLKNFIEBV-UHFFFAOYSA-M

