pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.4	Baltruschat ChEMBL	1	0	NC1=[NH+][C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C3CC3)c2)c2cccc(F)c21,NC1=N[C@@](c2cccc(-c3cnc[nH+]c3)c2)(c2ccnc(C3CC3)c2)c2cccc(F)c21,NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2cc[nH+]c(C3CC3)c2)c2cccc(F)c21	NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C3CC3)c2)c2cccc(F)c21	mol19683	NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C3CC3)c2)c2cccc(F)c21