
 CHEMBL329601

 60 62  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL329601

>  <PubChem CID>
10549680

>  <Formula>
C22H31N5OS

>  <Molecular Weight>
413.584000

>  <IUPAC Name>
N,N-dimethyl-2-[3-[4-(2-methylsulfanylphenyl)piperazin-1-yl]propylamino]pyridine-3-carboxamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(C)C(=O)C1=C(N=CC=C1)NCCCN2CCN(CC2)C3=CC=CC=C3SC

>  <Isomeric SMILES>
CN(C)C(=O)C1=C(N=CC=C1)NCCCN2CCN(CC2)C3=CC=CC=C3SC

>  <InChI Std. ID>
InChI=1S/C22H31N5OS/c1-25(2)22(28)18-8-6-11-23-21(18)24-12-7-13-26-14-16-27(17-15-26)19-9-4-5-10-20(19)29-3/h4-6,8-11H,7,12-17H2,1-3H3,(H,23,24)

>  <InChI Key>
IHHRXUIICYQOEC-UHFFFAOYSA-N

