pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.49	AttenGpKa training set	2	1	CCCC[NH2+][C@H]1CC[C@@H](C(=O)OCC[NH+](CC)CC)CC1	CCCC[NH2+][C@H]1CC[C@@H](C(=O)OCCN(CC)CC)CC1,CCCCN[C@H]1CC[C@@H](C(=O)OCC[NH+](CC)CC)CC1	mol29801	CCCCNC1CCC(C(=O)OCCN(CC)CC)CC1