
 CHEMBL575797

 78 82  0  0  0  0  0  0  0  0999 V2000
    3.7613    7.7250   -6.2643 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL575797

>  <PubChem CID>
45483325

>  <Formula>
C28H39N3O6S2

>  <Molecular Weight>
577.755000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=CC(=C(C=C1)S(=O)(=O)N2C(CCC3=CC=CC=C32)CCS(=O)(=O)N4CCC(CC4)NCC5CC5)OC

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)S(=O)(=O)N2C(CCC3=CC=CC=C32)CCS(=O)(=O)N4CCC(CC4)NCC5CC5)OC

>  <InChI Std. ID>
InChI=1S/C28H39N3O6S2/c1-36-25-11-12-28(27(19-25)37-2)39(34,35)31-24(10-9-22-5-3-4-6-26(22)31)15-18-38(32,33)30-16-13-23(14-17-30)29-20-21-7-8-21/h3-6,11-12,19,21,23-24,29H,7-10,13-18,20H2,1-2H3

>  <InChI Key>
JZKUQQJGKRTKRL-UHFFFAOYSA-N

