pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.13	IUPAC digitized pKa	1	0	C[NH2+]CCc1ccccn1	CNCCc1ccccn1	mol2440	CNCCc1ccccn1
9.78	IUPAC digitized pKa	1	0	C[NH2+]CCc1ccccn1	CNCCc1ccccn1	mol2440	CNCCc1ccccn1
9.65	IUPAC digitized pKa	1	0	C[NH2+]CCc1ccccn1	CNCCc1ccccn1	mol2440	CNCCc1ccccn1
9.49	IUPAC digitized pKa	1	0	C[NH2+]CCc1ccccn1	CNCCc1ccccn1	mol2440	CNCCc1ccccn1
9.715	OCHEM	1	0	C[NH2+]CCc1ccccn1	CNCCc1ccccn1	mol2440	CNCCc1ccccn1
10.0	Jensen	1	0	C[NH2+]CCc1ccccn1	CNCCc1ccccn1	mol2440	CNCCc1ccccn1
10.075	AttenGpKa training set	1	0	C[NH2+]CCc1ccccn1	CNCCc1ccccn1	mol2440	CNCCc1ccccn1
3.57	IUPAC digitized pKa	2	1	C[NH2+]CCc1cccc[nH+]1	C[NH2+]CCc1ccccn1	mol2440	CNCCc1ccccn1
3.46	IUPAC digitized pKa	2	1	C[NH2+]CCc1cccc[nH+]1	C[NH2+]CCc1ccccn1	mol2440	CNCCc1ccccn1
3.58	IUPAC digitized pKa	2	1	C[NH2+]CCc1cccc[nH+]1	C[NH2+]CCc1ccccn1	mol2440	CNCCc1ccccn1
3.38	IUPAC digitized pKa	2	1	C[NH2+]CCc1cccc[nH+]1	C[NH2+]CCc1ccccn1	mol2440	CNCCc1ccccn1
3.9	Jensen	2	1	C[NH2+]CCc1cccc[nH+]1	C[NH2+]CCc1ccccn1	mol2440	CNCCc1ccccn1
4.555	AttenGpKa training set	2	1	C[NH2+]CCc1cccc[nH+]1	C[NH2+]CCc1ccccn1	mol2440	CNCCc1ccccn1