pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.52	Datawarrior	0	-1	C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)OC	C=C(C)[C@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)OC	mol14456	C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)OC
1.95	Datawarrior	1	0	C=C(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)OC	C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)OC	mol14456	C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)OC