pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.85	IUPAC digitized pKa	0	-1	O=c1cnc2[nH]c(=O)[nH]c(=O)c2[nH]1	O=c1cnc2[nH]c(=O)[nH]c(=O)c2[n-]1,O=c1cnc2[n-]c(=O)[nH]c(=O)c2[nH]1,O=c1cnc2[nH]c(=O)[n-]c(=O)c2[nH]1	mol9623	O=c1cnc2[nH]c(=O)[nH]c(=O)c2[nH]1
5.73	AttenGpKa training set	0	-1	O=c1cnc2[nH]c(=O)[nH]c(=O)c2[nH]1	O=c1cnc2[nH]c(=O)[nH]c(=O)c2[n-]1,O=c1cnc2[n-]c(=O)[nH]c(=O)c2[nH]1,O=c1cnc2[nH]c(=O)[n-]c(=O)c2[nH]1	mol9623	O=c1cnc2[nH]c(=O)[nH]c(=O)c2[nH]1
9.43	IUPAC digitized pKa	-2	-3	O=c1[n-]c(=O)c2[nH]c(=O)cnc2[n-]1,O=c1cnc2[n-]c(=O)[nH]c(=O)c2[n-]1,O=c1cnc2[nH]c(=O)[n-]c(=O)c2[n-]1	O=c1cnc2[n-]c(=O)[n-]c(=O)c2[n-]1	mol9623	O=c1cnc2[nH]c(=O)[nH]c(=O)c2[nH]1
9.41	AttenGpKa training set	-2	-3	O=c1[n-]c(=O)c2[nH]c(=O)cnc2[n-]1,O=c1cnc2[n-]c(=O)[nH]c(=O)c2[n-]1,O=c1cnc2[nH]c(=O)[n-]c(=O)c2[n-]1	O=c1cnc2[n-]c(=O)[n-]c(=O)c2[n-]1	mol9623	O=c1cnc2[nH]c(=O)[nH]c(=O)c2[nH]1