pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.8731	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
9.7043	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
9.5486	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
9.3979	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
9.2524	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
9.1141	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
8.9783	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
8.8455	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
8.717	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
8.5941	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
8.4768	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
9.13	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
9.71	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
9.29	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
8.89	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
9.18	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
8.93	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
8.67	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
9.7	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
9.12	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
9.16	Datawarrior	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
9.17	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
9.11	OCHEM	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
9.1599998	OCHEM	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
-6.55	IUPAC digitized pKa	2	1	[NH3+]c1cc[nH+]cc1	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	mol3604	Nc1ccncc1
-6.575	AttenGpKa training set	2	1	[NH3+]c1cc[nH+]cc1	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	mol3604	Nc1ccncc1