pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.53	IUPAC digitized pKa	1	0	CCOC(=O)c1cnc(C)nc1[NH3+],CCOC(=O)c1cnc(C)[nH+]c1N,CCOC(=O)c1c[nH+]c(C)nc1N	CCOC(=O)c1cnc(C)nc1N	mol7058	CCOC(=O)c1cnc(C)nc1N
4.53000020980835	QSARToolbox	1	0	CCOC(=O)c1cnc(C)nc1[NH3+],CCOC(=O)c1cnc(C)[nH+]c1N,CCOC(=O)c1c[nH+]c(C)nc1N	CCOC(=O)c1cnc(C)nc1N	mol7058	CCOC(=O)c1cnc(C)nc1N