
 CHEMBL577599

 67 71  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL577599

>  <PubChem CID>
45483247

>  <Formula>
C27H32ClN3O2S2

>  <Molecular Weight>
530.142000

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

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC2=CC=CC=C2N(C1CCN3CCC(CC3)NCC4=CC=CS4)S(=O)(=O)C5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
C1CC2=CC=CC=C2N(C1CCN3CCC(CC3)NCC4=CC=CS4)S(=O)(=O)C5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C27H32ClN3O2S2/c28-22-8-11-26(12-9-22)35(32,33)31-24(10-7-21-4-1-2-6-27(21)31)15-18-30-16-13-23(14-17-30)29-20-25-5-3-19-34-25/h1-6,8-9,11-12,19,23-24,29H,7,10,13-18,20H2

>  <InChI Key>
YWKPGWQHNFOGPP-UHFFFAOYSA-N

