pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.59	IUPAC digitized pKa	0	-1	Nc1c[nH+]cnc1NCC(=O)[O-],Nc1cncnc1[NH2+]CC(=O)[O-],[NH3+]c1cncnc1NCC(=O)[O-],Nc1cncnc1NCC(=O)O,Nc1cnc[nH+]c1NCC(=O)[O-]	Nc1cncnc1NCC(=O)[O-]	mol4062	Nc1cncnc1NCC(=O)O
6.59000015258789	QSARToolbox	0	-1	Nc1c[nH+]cnc1NCC(=O)[O-],Nc1cncnc1[NH2+]CC(=O)[O-],[NH3+]c1cncnc1NCC(=O)[O-],Nc1cncnc1NCC(=O)O,Nc1cnc[nH+]c1NCC(=O)[O-]	Nc1cncnc1NCC(=O)[O-]	mol4062	Nc1cncnc1NCC(=O)O
6.54	AttenGpKa training set	0	-1	Nc1c[nH+]cnc1NCC(=O)[O-],Nc1cncnc1[NH2+]CC(=O)[O-],[NH3+]c1cncnc1NCC(=O)[O-],Nc1cncnc1NCC(=O)O,Nc1cnc[nH+]c1NCC(=O)[O-]	Nc1cncnc1NCC(=O)[O-]	mol4062	Nc1cncnc1NCC(=O)O
2.9	IUPAC digitized pKa	1	0	Nc1c[nH+]cnc1NCC(=O)O,Nc1cncnc1[NH2+]CC(=O)O,Nc1cnc[nH+]c1NCC(=O)O,[NH3+]c1cncnc1NCC(=O)O	Nc1c[nH+]cnc1NCC(=O)[O-],Nc1cncnc1[NH2+]CC(=O)[O-],[NH3+]c1cncnc1NCC(=O)[O-],Nc1cncnc1NCC(=O)O,Nc1cnc[nH+]c1NCC(=O)[O-]	mol4062	Nc1cncnc1NCC(=O)O
2.90000009536743	QSARToolbox	1	0	Nc1c[nH+]cnc1NCC(=O)O,Nc1cncnc1[NH2+]CC(=O)O,Nc1cnc[nH+]c1NCC(=O)O,[NH3+]c1cncnc1NCC(=O)O	Nc1c[nH+]cnc1NCC(=O)[O-],Nc1cncnc1[NH2+]CC(=O)[O-],[NH3+]c1cncnc1NCC(=O)[O-],Nc1cncnc1NCC(=O)O,Nc1cnc[nH+]c1NCC(=O)[O-]	mol4062	Nc1cncnc1NCC(=O)O