pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.58	IUPAC digitized pKa	0	-1	O=c1cnc2[nH]c(=O)ncc2[nH]1	O=c1cnc2[nH]c(=O)ncc2[n-]1,O=c1ncc2[nH]c(=O)cnc2[n-]1	mol9618	O=c1cnc2[nH]c(=O)ncc2[nH]1
5.785	AttenGpKa training set	0	-1	O=c1cnc2[nH]c(=O)ncc2[nH]1	O=c1cnc2[nH]c(=O)ncc2[n-]1,O=c1ncc2[nH]c(=O)cnc2[n-]1	mol9618	O=c1cnc2[nH]c(=O)ncc2[nH]1
8.64	IUPAC digitized pKa	-1	-2	O=c1cnc2[nH]c(=O)ncc2[n-]1,O=c1ncc2[nH]c(=O)cnc2[n-]1	O=c1cnc2[n-]c(=O)ncc2[n-]1	mol9618	O=c1cnc2[nH]c(=O)ncc2[nH]1
8.84	IUPAC digitized pKa	-1	-2	O=c1cnc2[nH]c(=O)ncc2[n-]1,O=c1ncc2[nH]c(=O)cnc2[n-]1	O=c1cnc2[n-]c(=O)ncc2[n-]1	mol9618	O=c1cnc2[nH]c(=O)ncc2[nH]1
10.29	IUPAC digitized pKa	-1	-2	O=c1cnc2[nH]c(=O)ncc2[n-]1,O=c1ncc2[nH]c(=O)cnc2[n-]1	O=c1cnc2[n-]c(=O)ncc2[n-]1	mol9618	O=c1cnc2[nH]c(=O)ncc2[nH]1
9.15	AttenGpKa training set	-1	-2	O=c1cnc2[nH]c(=O)ncc2[n-]1,O=c1ncc2[nH]c(=O)cnc2[n-]1	O=c1cnc2[n-]c(=O)ncc2[n-]1	mol9618	O=c1cnc2[nH]c(=O)ncc2[nH]1