pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.96	Datawarrior	1	0	C[NH2+][C@@H](C)[C@H](O)c1ccccc1	CN[C@@H](C)[C@H](O)c1ccccc1	mol110	CNC(C)C(O)c1ccccc1
10.252	Organic Oxygen Acids and Nitrogen Bases	1	0	C[NH2+][C@@H](C)[C@H](O)c1ccccc1	CN[C@@H](C)[C@H](O)c1ccccc1	mol110	CNC(C)C(O)c1ccccc1
9.73	OCHEM	1	0	C[NH2+][C@@H](C)[C@H](O)c1ccccc1	CN[C@@H](C)[C@H](O)c1ccccc1	mol110	CNC(C)C(O)c1ccccc1
9.6766663	OCHEM	1	0	C[NH2+][C@@H](C)[C@H](O)c1ccccc1	CN[C@@H](C)[C@H](O)c1ccccc1	mol110	CNC(C)C(O)c1ccccc1
9.3	OCHEM	1	0	C[NH2+][C@@H](C)[C@H](O)c1ccccc1	CN[C@@H](C)[C@H](O)c1ccccc1	mol110	CNC(C)C(O)c1ccccc1
10.1400003433228	QSARToolbox	1	0	C[NH2+][C@@H](C)[C@H](O)c1ccccc1	CN[C@@H](C)[C@H](O)c1ccccc1	mol110	CNC(C)C(O)c1ccccc1
9.96000003814697	QSARToolbox	1	0	C[NH2+][C@@H](C)[C@H](O)c1ccccc1	CN[C@@H](C)[C@H](O)c1ccccc1	mol110	CNC(C)C(O)c1ccccc1
9.48999977111816	QSARToolbox	1	0	C[NH2+][C@@H](C)[C@H](O)c1ccccc1	CN[C@@H](C)[C@H](O)c1ccccc1	mol110	CNC(C)C(O)c1ccccc1
9.65	Settimo	1	0	C[NH2+][C@@H](C)[C@H](O)c1ccccc1	CN[C@@H](C)[C@H](O)c1ccccc1	mol110	CNC(C)C(O)c1ccccc1
9.58	AttenGpKa training set	1	0	C[NH2+][C@@H](C)[C@H](O)c1ccccc1	CN[C@@H](C)[C@H](O)c1ccccc1	mol110	CNC(C)C(O)c1ccccc1