pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.4	Novartis	1	0	COc1cccc(-c2cccc(CC[C@@]3(C)CC(=O)N(C)C(N)=[NH+]3)c2)c1	COc1cccc(-c2cccc(CC[C@@]3(C)CC(=O)N(C)C(N)=N3)c2)c1	mol2869	COc1cccc(-c2cccc(CCC3(C)CC(=O)N(C)C(N)=N3)c2)c1