
 CHEMBL572921

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

>  <Chemical Name>
CHEMBL572921

>  <PubChem CID>
45483323

>  <Formula>
C26H30ClN3O4S3

>  <Molecular Weight>
580.173000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC2=CC=CC=C2N(C1CS(=O)(=O)N3CCC(CC3)NCC4=CC=CS4)S(=O)(=O)C5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
C1CC2=CC=CC=C2N(C1CS(=O)(=O)N3CCC(CC3)NCC4=CC=CS4)S(=O)(=O)C5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C26H30ClN3O4S3/c27-21-8-11-25(12-9-21)37(33,34)30-23(10-7-20-4-1-2-6-26(20)30)19-36(31,32)29-15-13-22(14-16-29)28-18-24-5-3-17-35-24/h1-6,8-9,11-12,17,22-23,28H,7,10,13-16,18-19H2

>  <InChI Key>
NGRSBEOWJSJJPL-UHFFFAOYSA-N

