
 CHEMBL1256255

101106  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1256255

>  <PubChem CID>
49781036

>  <Formula>
C39H48ClN5O5S3

>  <Molecular Weight>
798.473000

>  <IUPAC Name>
5-chloro-N-[4-[8-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]octoxy]-3-piperazin-1-ylphenyl]-3-methyl-1-benzothiophene-2-sulfonamide

>  <XlogP>
8.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC1=C(SC2=C1C=C(C=C2)Cl)S(=O)(=O)NC3=CC(=C(C=C3)OCCCCCCCCNS(=O)(=O)C4=CC=CC5=C4C=CC=C5N(C)C)N6CCNCC6

>  <Isomeric SMILES>
CC1=C(SC2=C1C=C(C=C2)Cl)S(=O)(=O)NC3=CC(=C(C=C3)OCCCCCCCCNS(=O)(=O)C4=CC=CC5=C4C=CC=C5N(C)C)N6CCNCC6

>  <InChI Std. ID>
InChI=1S/C39H48ClN5O5S3/c1-28-33-26-29(40)16-19-37(33)51-39(28)53(48,49)43-30-17-18-36(35(27-30)45-23-21-41-22-24-45)50-25-9-7-5-4-6-8-20-42-52(46,47)38-15-11-12-31-32(38)13-10-14-34(31)44(2)3/h10-19,26-27,41-43H,4-9,20-25H2,1-3H3

>  <InChI Key>
AJFCFFCXDVYDDM-UHFFFAOYSA-N

