pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.29	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccnc(O)n1	CC(C)(C)c1ccnc([O-])n1	mol7203	CC(C)(C)c1ccnc(O)n1
2.78	IUPAC digitized pKa	1	0	CC(C)(C)c1cc[nH+]c(O)n1,CC(C)(C)c1ccnc(O)[nH+]1	CC(C)(C)c1ccnc(O)n1	mol7203	CC(C)(C)c1ccnc(O)n1
2.77999997138977	QSARToolbox	1	0	CC(C)(C)c1cc[nH+]c(O)n1,CC(C)(C)c1ccnc(O)[nH+]1	CC(C)(C)c1ccnc(O)n1	mol7203	CC(C)(C)c1ccnc(O)n1
1.28999996185303	QSARToolbox	1	0	CC(C)(C)c1cc[nH+]c(O)n1,CC(C)(C)c1ccnc(O)[nH+]1	CC(C)(C)c1ccnc(O)n1	mol7203	CC(C)(C)c1ccnc(O)n1