pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.17	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	mol15353	CN1C[C@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@H]12
3.94	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	mol15353	CN1C[C@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@H]12