pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.71	IUPAC digitized pKa	0	-1	C[NH2+]CCc1ccc([O-])cc1,CNCCc1ccc(O)cc1	CNCCc1ccc([O-])cc1	mol1818	CNCCc1ccc(O)cc1
10.81	AttenGpKa training set	0	-1	C[NH2+]CCc1ccc([O-])cc1,CNCCc1ccc(O)cc1	CNCCc1ccc([O-])cc1	mol1818	CNCCc1ccc(O)cc1
9.36	IUPAC digitized pKa	1	0	C[NH2+]CCc1ccc(O)cc1	C[NH2+]CCc1ccc([O-])cc1,CNCCc1ccc(O)cc1	mol1818	CNCCc1ccc(O)cc1
9.76	IUPAC digitized pKa	1	0	C[NH2+]CCc1ccc(O)cc1	C[NH2+]CCc1ccc([O-])cc1,CNCCc1ccc(O)cc1	mol1818	CNCCc1ccc(O)cc1
9.3599997	OCHEM	1	0	C[NH2+]CCc1ccc(O)cc1	C[NH2+]CCc1ccc([O-])cc1,CNCCc1ccc(O)cc1	mol1818	CNCCc1ccc(O)cc1
9.62	AttenGpKa training set	1	0	C[NH2+]CCc1ccc(O)cc1	C[NH2+]CCc1ccc([O-])cc1,CNCCc1ccc(O)cc1	mol1818	CNCCc1ccc(O)cc1