pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.9	IUPAC digitized pKa	1	0	CNc1nccnc1-c1nc(C)cc(C)[nH+]1,CNc1ncc[nH+]c1-c1nc(C)cc(C)n1,CNc1[nH+]ccnc1-c1nc(C)cc(C)n1,C[NH2+]c1nccnc1-c1nc(C)cc(C)n1	CNc1nccnc1-c1nc(C)cc(C)n1	mol3988	CNc1nccnc1-c1nc(C)cc(C)n1
2.6	OCHEM	1	0	CNc1nccnc1-c1nc(C)cc(C)[nH+]1,CNc1ncc[nH+]c1-c1nc(C)cc(C)n1,CNc1[nH+]ccnc1-c1nc(C)cc(C)n1,C[NH2+]c1nccnc1-c1nc(C)cc(C)n1	CNc1nccnc1-c1nc(C)cc(C)n1	mol3988	CNc1nccnc1-c1nc(C)cc(C)n1
2.90000009536743	QSARToolbox	1	0	CNc1nccnc1-c1nc(C)cc(C)[nH+]1,CNc1ncc[nH+]c1-c1nc(C)cc(C)n1,CNc1[nH+]ccnc1-c1nc(C)cc(C)n1,C[NH2+]c1nccnc1-c1nc(C)cc(C)n1	CNc1nccnc1-c1nc(C)cc(C)n1	mol3988	CNc1nccnc1-c1nc(C)cc(C)n1
2.93	AttenGpKa training set	1	0	CNc1nccnc1-c1nc(C)cc(C)[nH+]1,CNc1ncc[nH+]c1-c1nc(C)cc(C)n1,CNc1[nH+]ccnc1-c1nc(C)cc(C)n1,C[NH2+]c1nccnc1-c1nc(C)cc(C)n1	CNc1nccnc1-c1nc(C)cc(C)n1	mol3988	CNc1nccnc1-c1nc(C)cc(C)n1