
 CHEMBL1956722

 98102  0  0  0  0  0  0  0  0999 V2000
   13.0213   -3.7456   -4.7551 C   0  0  0  0  0
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    8.1314   -2.7194   -5.4367 H   0  0  0  0  0
    7.7450   -3.2533   -3.7817 H   0  0  0  0  0
    7.2189   -4.2122   -5.1853 H   0  0  0  0  0
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M  CHG  1  45   1
M  END

>  <Chemical Name>
CHEMBL1956722

>  <PubChem CID>
57345657

>  <Formula>
C36H48Cl2N5O6S+

>  <Molecular Weight>
749.769000

>  <IUPAC Name>
[5-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-5-oxopentyl]-trimethylazanium

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

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

>  <Isomeric SMILES>
CC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)NC4(CCOCC4)C(=O)N5CCN(CC5)C(=O)CCCC[N+](C)(C)C)Cl)C

>  <InChI Std. ID>
InChI=1S/C36H48Cl2N5O6S/c1-25-23-26(2)39-34-27(25)9-8-10-30(34)49-24-28-29(37)12-13-31(33(28)38)50(46,47)40-36(14-21-48-22-15-36)35(45)42-18-16-41(17-19-42)32(44)11-6-7-20-43(3,4)5/h8-10,12-13,23,40H,6-7,11,14-22,24H2,1-5H3/q+1

>  <InChI Key>
BISYOBNUAXREHS-UHFFFAOYSA-N

