Structure details of probe ABT-724 and control A-769

	ABT-724	A-769
IUPAC name	1-((7,9-diaza-bicyclo[4.3.0]nona-1,3,5,7-tetraen-8-yl)-methyl)-4-(pyridin-2-yl)-piperazine	1-((7,9-diaza-bicyclo[4.3.0]nona-1,3,5,7-tetraen-8-yl)-methyl)-4-(3-methylsulfanyl-pyridin-2-yl)-piperazine
Molecular weight	293.2	339.15 g/mol
SMILES	C1CN(CCN1Cc1nc2ccccc2[nH]1)c1ccccn1	CSc1cccnc1N1CCN(CC1)Cc1nc2ccccc2[nH]1
InChi	InChI=1S/C17H19N5/c1-2-6-15-14(5-1)19-16(20-15)13-21-9-11-22(12-10-21)17-7-3-4-8-18-17/h1-8H,9-13H2,(H,19,20)	InChI=1S/C18H21N5S/c1-24-16-7-4-8-19-18(16)23-11-9-22(10-12-23)13-17-20-14-5-2-3-6-15(14)21-17/h2-8H,9-13H2,1H3,(H,20,21)
InChi key	FRPJGTNLZNXQEX-UHFFFAOYSA-N	CWIBKFSDMFUDFD-UHFFFAOYSA-N
Molecular formular	C17H19N5	C18H21N5S
Number of chiral centres	0	0
Number of rotational bonds	4	4
Number of hydrogen bond acceptors	4	4
Number of hydrogen bond donors	1	1
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