pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.63	Datawarrior	0	-1	CCOC(=O)Nc1ncnc2nc[nH]c12	CCOC(=O)Nc1ncnc2nc[n-]c12	mol15787	CCOC(=O)Nc1ncnc2nc[nH]c12
9.6300001	OCHEM	0	-1	CCOC(=O)Nc1ncnc2nc[nH]c12	CCOC(=O)Nc1ncnc2nc[n-]c12	mol15787	CCOC(=O)Nc1ncnc2nc[nH]c12
2.4	Datawarrior	1	0	CCOC(=O)Nc1nc[nH+]c2nc[nH]c12,CCOC(=O)Nc1ncnc2[nH+]c[nH]c12,CCOC(=O)Nc1[nH+]cnc2nc[nH]c12	CCOC(=O)Nc1ncnc2nc[nH]c12	mol15787	CCOC(=O)Nc1ncnc2nc[nH]c12
2.4000001	OCHEM	1	0	CCOC(=O)Nc1nc[nH+]c2nc[nH]c12,CCOC(=O)Nc1ncnc2[nH+]c[nH]c12,CCOC(=O)Nc1[nH+]cnc2nc[nH]c12	CCOC(=O)Nc1ncnc2nc[nH]c12	mol15787	CCOC(=O)Nc1ncnc2nc[nH]c12
12.2	Datawarrior	-1	-2	CCOC(=O)Nc1ncnc2nc[n-]c12	CCOC(=O)[N-]c1ncnc2nc[n-]c12	mol15787	CCOC(=O)Nc1ncnc2nc[nH]c12