pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.6	Baltruschat ChEMBL	1	0	NC1=N[C@](c2cc[nH+]cc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN12,NC1=[NH+][C@](c2ccncc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN21,NC1=N[C@](c2ccncc2)(c2cccc(-c3cncnc3)c2)C2=[NH+]CCCN12	NC1=N[C@](c2ccncc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN12	mol18796	NC1=NC(c2ccncc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN12