pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.49	Datawarrior	0	-1	C[NH+]1C[C@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@@H]21	CN1C[C@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@@H]21	mol14781	CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@@H]21
3.25	Datawarrior	1	0	C[NH+]1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@@H]21	C[NH+]1C[C@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@@H]21	mol14781	CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@@H]21