pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.68	OCHEM	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@@H]4[C@@H](C2)[NH+](CCC#N)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@@H]4[C@@H](C2)N(CCC#N)CC[C@@]341	mol31819	COc1ccc2c3c1O[C@H]1[C@@H](O)C=CC4[C@@H](C2)N(CCC#N)CC[C@@]341