pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.43	Datawarrior	0	-1	C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)O	C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-]	mol14313	C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
4.3	Baltruschat ChEMBL	0	-1	C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)O	C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-]	mol14313	C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
2.1	Datawarrior	1	0	C=C(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)O	C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)O	mol14313	C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
10.1	Baltruschat ChEMBL	-1	-2	C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-]	C=C(C)[C@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)[O-]	mol14313	C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O