
 CHEMBL1956868

 90 94  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  41   1
M  END

>  <Chemical Name>
CHEMBL1956868

>  <PubChem CID>
57391277

>  <Formula>
C33H44Cl2N5O5S+

>  <Molecular Weight>
693.705000

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

>  <XlogP>
4.2

>  <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)CC[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)CC[N+](C)(C)C)Cl)C

>  <InChI Std. ID>
InChI=1S/C33H44Cl2N5O5S/c1-23-21-24(2)36-31-25(23)7-6-8-28(31)45-22-26-27(34)9-10-29(30(26)35)46(42,43)37-33(11-19-44-20-12-33)32(41)39-15-13-38(14-16-39)17-18-40(3,4)5/h6-10,21,37H,11-20,22H2,1-5H3/q+1

>  <InChI Key>
CQMRANUGVLVLSR-UHFFFAOYSA-N

