pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.7	Datawarrior	0	-1	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[nH]1	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[n-]1	mol15342	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[nH]1
6.84	Datawarrior	0	-1	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[nH]1	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[n-]1	mol15342	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[nH]1
6.7633333	OCHEM	0	-1	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[nH]1	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[n-]1	mol15342	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[nH]1
5.75	Datawarrior	1	0	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2[nH]c(CCO)c[nH+]2)[nH]1	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[nH]1	mol15342	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[nH]1