pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.95	IUPAC digitized pKa	0	-1	NC(=O)Nc1ncnc2nc[nH]c12	NC(=O)Nc1ncnc2nc[n-]c12	mol4913	NC(=O)Nc1ncnc2nc[nH]c12
9.9499998	OCHEM	0	-1	NC(=O)Nc1ncnc2nc[nH]c12	NC(=O)Nc1ncnc2nc[n-]c12	mol4913	NC(=O)Nc1ncnc2nc[nH]c12
2.35	IUPAC digitized pKa	1	0	NC(=O)Nc1nc[nH+]c2nc[nH]c12,NC(=O)Nc1ncnc2[nH+]c[nH]c12,NC(=O)Nc1[nH+]cnc2nc[nH]c12	NC(=O)Nc1ncnc2nc[nH]c12	mol4913	NC(=O)Nc1ncnc2nc[nH]c12
2.3499999	OCHEM	1	0	NC(=O)Nc1nc[nH+]c2nc[nH]c12,NC(=O)Nc1ncnc2[nH+]c[nH]c12,NC(=O)Nc1[nH+]cnc2nc[nH]c12	NC(=O)Nc1ncnc2nc[nH]c12	mol4913	NC(=O)Nc1ncnc2nc[nH]c12