pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.34	Caine	0	-1	CCCC(=O)c1c(C)cc(C)c([C@H]2CC(=O)[C@@H](/C(CC)=N/OCC)C(=O)C2)c1C	CCCC(=O)c1c(C)cc(C)c(C2CC(=O)[C-](/C(CC)=N/OCC)C(=O)C2)c1C	mol2749	CCCC(=O)c1c(C)cc(C)c(C2CC(=O)C(/C(CC)=N/OCC)C(=O)C2)c1C
4.36	Caine	0	-1	CCCC(=O)c1c(C)cc(C)c([C@H]2CC(=O)[C@@H](/C(CC)=N/OCC)C(=O)C2)c1C	CCCC(=O)c1c(C)cc(C)c(C2CC(=O)[C-](/C(CC)=N/OCC)C(=O)C2)c1C	mol2749	CCCC(=O)c1c(C)cc(C)c(C2CC(=O)C(/C(CC)=N/OCC)C(=O)C2)c1C