pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.12	Datawarrior	0	-1	CC[NH+]1CCC[C@H]1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1[O-]	CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1[O-]	mol15624	CCN1CCCC1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1O
9.1199999	OCHEM	0	-1	CC[NH+]1CCC[C@H]1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1[O-]	CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1[O-]	mol15624	CCN1CCCC1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1O
5.75	Datawarrior	1	0	CC[NH+]1CCC[C@H]1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1O	CC[NH+]1CCC[C@H]1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1[O-]	mol15624	CCN1CCCC1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1O