pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.82	Datawarrior	0	-1	Cc1nc2c(n1C)C(=O)c1[nH]c(=O)[nH]c(=O)c1C2=O	Cc1nc2c(n1C)C(=O)c1[n-]c(=O)[nH]c(=O)c1C2=O,Cc1nc2c(n1C)C(=O)c1[nH]c(=O)[n-]c(=O)c1C2=O	mol15522	Cc1nc2c(n1C)C(=O)c1[nH]c(=O)[nH]c(=O)c1C2=O
5.8200002	OCHEM	0	-1	Cc1nc2c(n1C)C(=O)c1[nH]c(=O)[nH]c(=O)c1C2=O	Cc1nc2c(n1C)C(=O)c1[n-]c(=O)[nH]c(=O)c1C2=O,Cc1nc2c(n1C)C(=O)c1[nH]c(=O)[n-]c(=O)c1C2=O	mol15522	Cc1nc2c(n1C)C(=O)c1[nH]c(=O)[nH]c(=O)c1C2=O