pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.98	Datawarrior	1	0	COc1cc(C(N)=O)ccc1-c1[nH]c2cn(C)nc2[nH+]1,COc1cc(C(N)=O)ccc1-c1nc2[nH+]n(C)cc2[nH]1	COc1cc(C(N)=O)ccc1-c1nc2nn(C)cc2[nH]1	mol14703	COc1cc(C(N)=O)ccc1-c1nc2nn(C)cc2[nH]1
12.3	Datawarrior	-1	-2	COc1cc(C(N)=O)ccc1-c1nc2nn(C)cc2[n-]1	COc1cc(C([NH-])=O)ccc1-c1nc2nn(C)cc2[n-]1	mol14703	COc1cc(C(N)=O)ccc1-c1nc2nn(C)cc2[nH]1