pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.86	IUPAC digitized pKa	1	0	C[NH+](C)CCc1cccnc1	CN(C)CCc1cccnc1	mol2129	CN(C)CCc1cccnc1
8.85999965667725	QSARToolbox	1	0	C[NH+](C)CCc1cccnc1	CN(C)CCc1cccnc1	mol2129	CN(C)CCc1cccnc1
8.9	AttenGpKa training set	1	0	C[NH+](C)CCc1cccnc1	CN(C)CCc1cccnc1	mol2129	CN(C)CCc1cccnc1
4.3	IUPAC digitized pKa	2	1	C[NH+](C)CCc1ccc[nH+]c1	C[NH+](C)CCc1cccnc1	mol2129	CN(C)CCc1cccnc1
4.30000019073486	QSARToolbox	2	1	C[NH+](C)CCc1ccc[nH+]c1	C[NH+](C)CCc1cccnc1	mol2129	CN(C)CCc1cccnc1
4.36	AttenGpKa training set	2	1	C[NH+](C)CCc1ccc[nH+]c1	C[NH+](C)CCc1cccnc1	mol2129	CN(C)CCc1cccnc1