
 CHEMBL376866

 96100  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  43   1
M  END

>  <Chemical Name>
CHEMBL376866

>  <PubChem CID>
16105742

>  <Formula>
C35H47Cl2N6O5S+

>  <Molecular Weight>
734.758000

>  <IUPAC Name>
[(3S)-3-amino-4-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-4-oxobutyl]-trimethylazanium

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)NC4(CCCC4)C(=O)N5CCN(CC5)C(=O)C(CC[N+](C)(C)C)N)Cl)C

>  <Isomeric SMILES>
CC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)NC4(CCCC4)C(=O)N5CCN(CC5)C(=O)[C@H](CC[N+](C)(C)C)N)Cl)C

>  <InChI Std. ID>
InChI=1S/C35H47Cl2N6O5S/c1-23-21-24(2)39-32-25(23)9-8-10-29(32)48-22-26-27(36)11-12-30(31(26)37)49(46,47)40-35(14-6-7-15-35)34(45)42-18-16-41(17-19-42)33(44)28(38)13-20-43(3,4)5/h8-12,21,28,40H,6-7,13-20,22,38H2,1-5H3/q+1/t28-/m0/s1

>  <InChI Key>
HJPYQPWVTVOICU-NDEPHWFRSA-N

