pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.2	Datawarrior	0	-1	C[NH+]1C[C@@H](C(=O)[O-])C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12	CN1C[C@@H](C(=O)[O-])C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12	mol15354	CN1C[C@@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12
3.38	Datawarrior	1	0	C[NH+]1C[C@@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12	C[NH+]1C[C@@H](C(=O)[O-])C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12	mol15354	CN1C[C@@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12
3.38000011444092	QSARToolbox	1	0	C[NH+]1C[C@@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12	C[NH+]1C[C@@H](C(=O)[O-])C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12	mol15354	CN1C[C@@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12