pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.5	Baltruschat ChEMBL	1	0	COc1cccc(-c2cccc([C@@]3(C)N=C(C)C(N)=[NH+]3)c2)c1,COc1cccc(-c2cccc([C@]3(C)N=C(N)C(C)=[NH+]3)c2)c1	COc1cccc(-c2cccc([C@@]3(C)N=C(C)C(N)=N3)c2)c1	mol17095	COc1cccc(-c2cccc(C3(C)N=C(C)C(N)=N3)c2)c1