
 CHEMBL583082

 78 82  0  0  0  0  0  0  0  0999 V2000
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    3.4154    1.6606    2.4227 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL583082

>  <PubChem CID>
45483237

>  <Formula>
C29H37N3O6S3

>  <Molecular Weight>
619.810000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
COC1=CC(=C(C=C1)S(=O)(=O)N2C(CCC3=CC=CC=C32)CCS(=O)(=O)N4CCC(CC4)NCC5=CSC=C5)OC

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)S(=O)(=O)N2C(CCC3=CC=CC=C32)CCS(=O)(=O)N4CCC(CC4)NCC5=CSC=C5)OC

>  <InChI Std. ID>
InChI=1S/C29H37N3O6S3/c1-37-26-9-10-29(28(19-26)38-2)41(35,36)32-25(8-7-23-5-3-4-6-27(23)32)14-18-40(33,34)31-15-11-24(12-16-31)30-20-22-13-17-39-21-22/h3-6,9-10,13,17,19,21,24-25,30H,7-8,11-12,14-16,18,20H2,1-2H3

>  <InChI Key>
AYFSDKAZINYIAF-UHFFFAOYSA-N

