pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.3	OCHEM	2	1	[NH+]#CC1=CC[C@H]([C@H]2[C@@H]3[C@@H](C(=O)N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3[C@H](F)CC[NH+]32)C=C1,N#CC1=CC[C@H]([C@H]2[C@@H]3[C@@H](C(=[OH+])N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3[C@H](F)CC[NH+]32)C=C1	N#CC1=CC[C@H]([C@H]2[C@@H]3[C@@H](C(=O)N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3[C@H](F)CC[NH+]32)C=C1	mol289	N#CC1=CCC([C@H]2[C@H]3C(O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CCN32)C=C1