pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.05	IUPAC digitized pKa	0	-1	Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O	Nc1c(NCC(=O)[O-])nc(Cl)nc1C(=O)O,Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)[O-]	mol4057	Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O
3.32	IUPAC digitized pKa	0	-1	Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O	Nc1c(NCC(=O)[O-])nc(Cl)nc1C(=O)O,Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)[O-]	mol4057	Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O
4.48	IUPAC digitized pKa	-1	-2	Nc1c(NCC(=O)[O-])nc(Cl)nc1C(=O)O,Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)[O-]	Nc1c(NCC(=O)[O-])nc(Cl)nc1C(=O)[O-]	mol4057	Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O
4.44	IUPAC digitized pKa	-1	-2	Nc1c(NCC(=O)[O-])nc(Cl)nc1C(=O)O,Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)[O-]	Nc1c(NCC(=O)[O-])nc(Cl)nc1C(=O)[O-]	mol4057	Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O
3.5	QSARToolbox	-1	-2	Nc1c(NCC(=O)[O-])nc(Cl)nc1C(=O)O,Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)[O-]	Nc1c(NCC(=O)[O-])nc(Cl)nc1C(=O)[O-]	mol4057	Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O
4.48000001907349	QSARToolbox	-1	-2	Nc1c(NCC(=O)[O-])nc(Cl)nc1C(=O)O,Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)[O-]	Nc1c(NCC(=O)[O-])nc(Cl)nc1C(=O)[O-]	mol4057	Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O