pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.0	OCHEM	0	-1	CC1(C)OC(=O)C[C@@H]2[C@@H](C(=O)[O-])[NH2+]C[C@H]21	CC1(C)OC(=O)C[C@@H]2[C@@H](C(=O)[O-])NC[C@H]21	mol32508	CC1(C)OC(=O)CC2C(C(=O)O)NCC21
2.27	OCHEM	1	0	CC1(C)OC(=O)C[C@@H]2[C@@H](C(=O)O)[NH2+]C[C@H]21	CC1(C)OC(=O)C[C@@H]2[C@@H](C(=O)[O-])[NH2+]C[C@H]21	mol32508	CC1(C)OC(=O)CC2C(C(=O)O)NCC21