pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.27	Datawarrior	0	-1	Cc1n[nH]c(C)c1[N+](=O)[O-]	Cc1n[n-]c(C)c1[N+](=O)[O-]	mol6885	Cc1n[nH]c(C)c1[N+](=O)[O-]
10.2700004577637	QSARToolbox	0	-1	Cc1n[nH]c(C)c1[N+](=O)[O-]	Cc1n[n-]c(C)c1[N+](=O)[O-]	mol6885	Cc1n[nH]c(C)c1[N+](=O)[O-]
10.46	AttenGpKa training set	0	-1	Cc1n[nH]c(C)c1[N+](=O)[O-]	Cc1n[n-]c(C)c1[N+](=O)[O-]	mol6885	Cc1n[nH]c(C)c1[N+](=O)[O-]
-0.22	Datawarrior	1	0	Cc1[nH][nH+]c(C)c1[N+](=O)[O-]	Cc1n[nH]c(C)c1[N+](=O)[O-]	mol6885	Cc1n[nH]c(C)c1[N+](=O)[O-]
-0.543333333	AttenGpKa training set	1	0	Cc1[nH][nH+]c(C)c1[N+](=O)[O-]	Cc1n[nH]c(C)c1[N+](=O)[O-]	mol6885	Cc1n[nH]c(C)c1[N+](=O)[O-]