pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.1	Baltruschat ChEMBL	1	0	NC1=N[C@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=[NH+]CC(F)(F)CN12,NC1=[NH+][C@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCC(F)(F)CN21,NC1=N[C@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cnc[nH+]c3)c2)C2=NCC(F)(F)CN12	NC1=N[C@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCC(F)(F)CN12	mol18799	NC1=NC(c2ccc(OC(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCC(F)(F)CN12