pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.94	IUPAC digitized pKa	0	-1	Nc1c(C(=O)O)ncn1C1CCCCC1,Nc1c(C(=O)[O-])[nH+]cn1C1CCCCC1,[NH3+]c1c(C(=O)[O-])ncn1C1CCCCC1	Nc1c(C(=O)[O-])ncn1C1CCCCC1	mol11412	Nc1c(C(=O)O)ncn1C1CCCCC1
7.29	IUPAC digitized pKa	0	-1	Nc1c(C(=O)O)ncn1C1CCCCC1,Nc1c(C(=O)[O-])[nH+]cn1C1CCCCC1,[NH3+]c1c(C(=O)[O-])ncn1C1CCCCC1	Nc1c(C(=O)[O-])ncn1C1CCCCC1	mol11412	Nc1c(C(=O)O)ncn1C1CCCCC1
6.983333333	AttenGpKa training set	0	-1	Nc1c(C(=O)O)ncn1C1CCCCC1,Nc1c(C(=O)[O-])[nH+]cn1C1CCCCC1,[NH3+]c1c(C(=O)[O-])ncn1C1CCCCC1	Nc1c(C(=O)[O-])ncn1C1CCCCC1	mol11412	Nc1c(C(=O)O)ncn1C1CCCCC1
3.18	IUPAC digitized pKa	1	0	Nc1c(C(=O)O)[nH+]cn1C1CCCCC1,[NH3+]c1c(C(=O)O)ncn1C1CCCCC1	Nc1c(C(=O)O)ncn1C1CCCCC1,Nc1c(C(=O)[O-])[nH+]cn1C1CCCCC1,[NH3+]c1c(C(=O)[O-])ncn1C1CCCCC1	mol11412	Nc1c(C(=O)O)ncn1C1CCCCC1
3.17	IUPAC digitized pKa	1	0	Nc1c(C(=O)O)[nH+]cn1C1CCCCC1,[NH3+]c1c(C(=O)O)ncn1C1CCCCC1	Nc1c(C(=O)O)ncn1C1CCCCC1,Nc1c(C(=O)[O-])[nH+]cn1C1CCCCC1,[NH3+]c1c(C(=O)[O-])ncn1C1CCCCC1	mol11412	Nc1c(C(=O)O)ncn1C1CCCCC1
3.133333333	AttenGpKa training set	1	0	Nc1c(C(=O)O)[nH+]cn1C1CCCCC1,[NH3+]c1c(C(=O)O)ncn1C1CCCCC1	Nc1c(C(=O)O)ncn1C1CCCCC1,Nc1c(C(=O)[O-])[nH+]cn1C1CCCCC1,[NH3+]c1c(C(=O)[O-])ncn1C1CCCCC1	mol11412	Nc1c(C(=O)O)ncn1C1CCCCC1