
 CHEMBL583081

 78 82  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL583081

>  <PubChem CID>
45483236

>  <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-2-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=CC=CS5)OC

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)S(=O)(=O)N2C(CCC3=CC=CC=C32)CCS(=O)(=O)N4CCC(CC4)NCC5=CC=CS5)OC

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

>  <InChI Key>
NECPFYMUAUYSCZ-UHFFFAOYSA-N

