
 CHEMBL575796

 83 86  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL575796

>  <PubChem CID>
45483324

>  <Formula>
C29H43N3O6S2

>  <Molecular Weight>
593.798000

>  <IUPAC Name>
1-[2-[1-(2,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]ethylsulfonyl]-N-(3-methylbutyl)piperidin-4-amine

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)CCNC1CCN(CC1)S(=O)(=O)CCC2CCC3=CC=CC=C3N2S(=O)(=O)C4=C(C=C(C=C4)OC)OC

>  <Isomeric SMILES>
CC(C)CCNC1CCN(CC1)S(=O)(=O)CCC2CCC3=CC=CC=C3N2S(=O)(=O)C4=C(C=C(C=C4)OC)OC

>  <InChI Std. ID>
InChI=1S/C29H43N3O6S2/c1-22(2)13-17-30-24-14-18-31(19-15-24)39(33,34)20-16-25-10-9-23-7-5-6-8-27(23)32(25)40(35,36)29-12-11-26(37-3)21-28(29)38-4/h5-8,11-12,21-22,24-25,30H,9-10,13-20H2,1-4H3

>  <InChI Key>
GZEKBYKHVMXDNP-UHFFFAOYSA-N

