
 CHEMBL575972

 73 77  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL575972

>  <PubChem CID>
45483183

>  <Formula>
C28H34ClN3O4S3

>  <Molecular Weight>
608.227000

>  <IUPAC Name>
1-[3-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]propylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC2=CC=CC=C2N(C1CCCS(=O)(=O)N3CCC(CC3)NCC4=CC=CS4)S(=O)(=O)C5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
C1CC2=CC=CC=C2N(C1CCCS(=O)(=O)N3CCC(CC3)NCC4=CC=CS4)S(=O)(=O)C5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C28H34ClN3O4S3/c29-23-10-13-27(14-11-23)39(35,36)32-25(12-9-22-5-1-2-8-28(22)32)6-4-20-38(33,34)31-17-15-24(16-18-31)30-21-26-7-3-19-37-26/h1-3,5,7-8,10-11,13-14,19,24-25,30H,4,6,9,12,15-18,20-21H2

>  <InChI Key>
OJJXSTUFZUNQQP-UHFFFAOYSA-N

