pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.17	OCHEM	1	0	COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[NH+](C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	mol16289	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
8.6	OCHEM	1	0	COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[NH+](C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	mol16289	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
7.6	Baltruschat ChEMBL	1	0	COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[NH+](C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	mol16289	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
7.2	Baltruschat ChEMBL	1	0	COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[NH+](C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	mol16289	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
7.05000019073486	QSARToolbox	1	0	COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[NH+](C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	mol16289	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
7.28000020980835	QSARToolbox	1	0	COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[NH+](C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	mol16289	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1