pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.0	Baltruschat ChEMBL	1	0	CC1=N[C@@](Cc2ccccc2)(c2cccc(-c3cncnc3)c2)[NH+]=C1N,CC1=N[C@@](Cc2ccccc2)(c2cccc(-c3cnc[nH+]c3)c2)N=C1N,CC1=[NH+][C@@](Cc2ccccc2)(c2cccc(-c3cncnc3)c2)N=C1N	CC1=N[C@@](Cc2ccccc2)(c2cccc(-c3cncnc3)c2)N=C1N	mol17086	CC1=N[C@@](Cc2ccccc2)(c2cccc(-c3cncnc3)c2)N=C1N