pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.4	Baltruschat ChEMBL	1	0	COc1cccc(-c2cccc([C@@]3(c4cc[nH+]cc4)N=C(N)CS3)c2)c1,COc1cccc(-c2cccc([C@@]3(c4ccncc4)[NH+]=C(N)CS3)c2)c1	COc1cccc(-c2cccc([C@@]3(c4ccncc4)N=C(N)CS3)c2)c1	mol21084	COc1cccc(-c2cccc(C3(c4ccncc4)N=C(N)CS3)c2)c1