
 CHEMBL577816

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

>  <Chemical Name>
CHEMBL577816

>  <PubChem CID>
45483300

>  <Formula>
C27H30ClN3O4S2

>  <Molecular Weight>
560.124000

>  <IUPAC Name>
[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 4-(thiophen-2-ylmethylamino)piperidine-1-carboxylate

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC2=CC=CC=C2N(C1COC(=O)N3CCC(CC3)NCC4=CC=CS4)S(=O)(=O)C5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
C1CC2=CC=CC=C2N(C1COC(=O)N3CCC(CC3)NCC4=CC=CS4)S(=O)(=O)C5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C27H30ClN3O4S2/c28-21-8-11-25(12-9-21)37(33,34)31-23(10-7-20-4-1-2-6-26(20)31)19-35-27(32)30-15-13-22(14-16-30)29-18-24-5-3-17-36-24/h1-6,8-9,11-12,17,22-23,29H,7,10,13-16,18-19H2

>  <InChI Key>
WYNIZCUIDXTOCU-UHFFFAOYSA-N

