
 CHEMBL1956869

 93 97  0  0  0  0  0  0  0  0999 V2000
   15.8037   -5.7230   -2.3619 C   0  0  0  0  0
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    8.1340   -6.2176   10.6909 H   0  0  0  0  0
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   13.0779   -1.0092   -2.6846 H   0  0  0  0  0
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M  CHG  1  42   1
M  END

>  <Chemical Name>
CHEMBL1956869

>  <PubChem CID>
57393062

>  <Formula>
C34H46Cl2N5O5S+

>  <Molecular Weight>
707.732000

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

>  <XlogP>
4.6

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

>  <InChI Std. ID>
InChI=1S/C34H46Cl2N5O5S/c1-24-22-25(2)37-32-26(24)8-6-9-29(32)46-23-27-28(35)10-11-30(31(27)36)47(43,44)38-34(12-20-45-21-13-34)33(42)40-17-15-39(16-18-40)14-7-19-41(3,4)5/h6,8-11,22,38H,7,12-21,23H2,1-5H3/q+1

>  <InChI Key>
BDHIAJRXXMVUAK-UHFFFAOYSA-N

