pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.6	Novartis	1	0	OCCn1cc(-c2cnc3nnn(Cc4ccc5[nH+]cccc5c4)c3n2)cn1,OCCn1cc(-c2c[nH+]c3nnn(Cc4ccc5ncccc5c4)c3n2)cn1,OCCn1cc(-c2cnc3n[nH+]n(Cc4ccc5ncccc5c4)c3n2)cn1,OCCn1cc(-c2cnc3[nH+]nn(Cc4ccc5ncccc5c4)c3n2)cn1,OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3[nH+]2)cn1,OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)c[nH+]1	OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1	mol3031	OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1