pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.68	Datawarrior	0	-1	COC(=O)Nc1ncnc2nc[nH]c12	COC(=O)Nc1ncnc2nc[n-]c12	mol13457	COC(=O)Nc1ncnc2nc[nH]c12
9.6800003	OCHEM	0	-1	COC(=O)Nc1ncnc2nc[nH]c12	COC(=O)Nc1ncnc2nc[n-]c12	mol13457	COC(=O)Nc1ncnc2nc[nH]c12
2.27	Datawarrior	1	0	COC(=O)Nc1nc[nH+]c2nc[nH]c12,COC(=O)Nc1ncnc2[nH+]c[nH]c12,COC(=O)Nc1[nH+]cnc2nc[nH]c12	COC(=O)Nc1ncnc2nc[nH]c12	mol13457	COC(=O)Nc1ncnc2nc[nH]c12
12.1	Datawarrior	-1	-2	COC(=O)Nc1ncnc2nc[n-]c12	COC(=O)[N-]c1ncnc2nc[n-]c12	mol13457	COC(=O)Nc1ncnc2nc[nH]c12