pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.37	IUPAC digitized pKa	0	-1	CNc1ncc2[nH]cnc2n1	CNc1ncc2[n-]cnc2n1	mol8319	CNc1ncc2[nH]cnc2n1
10.32	AttenGpKa training set	0	-1	CNc1ncc2[nH]cnc2n1	CNc1ncc2[n-]cnc2n1	mol8319	CNc1ncc2[nH]cnc2n1
3.99	IUPAC digitized pKa	1	0	CNc1ncc2[nH]c[nH+]c2n1,CNc1nc2nc[nH]c2c[nH+]1,CNc1ncc2[nH]cnc2[nH+]1,C[NH2+]c1ncc2[nH]cnc2n1	CNc1ncc2[nH]cnc2n1	mol8319	CNc1ncc2[nH]cnc2n1
4.01	AttenGpKa training set	1	0	CNc1ncc2[nH]c[nH+]c2n1,CNc1nc2nc[nH]c2c[nH+]1,CNc1ncc2[nH]cnc2[nH+]1,C[NH2+]c1ncc2[nH]cnc2n1	CNc1ncc2[nH]cnc2n1	mol8319	CNc1ncc2[nH]cnc2n1