pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.08	IUPAC digitized pKa	1	0	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1[NH+]2C,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[NH+](C)[C@@H]1N2C	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C	mol5211	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
8.17	OCHEM	1	0	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1[NH+]2C,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[NH+](C)[C@@H]1N2C	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C	mol5211	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
7.9	Baltruschat ChEMBL	1	0	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1[NH+]2C,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[NH+](C)[C@@H]1N2C	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C	mol5211	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
8.15	AttenGpKa training set	1	0	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1[NH+]2C,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[NH+](C)[C@@H]1N2C	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C	mol5211	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
1.96	IUPAC digitized pKa	2	1	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[NH+](C)[C@@H]1[NH+]2C	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1[NH+]2C,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[NH+](C)[C@@H]1N2C	mol5211	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
2.61	AttenGpKa training set	2	1	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[NH+](C)[C@@H]1[NH+]2C	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1[NH+]2C,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[NH+](C)[C@@H]1N2C	mol5211	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C