pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.64	Datawarrior	0	-1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1	O=C([O-])[C@@H]1C[C@@H](O)CN1	mol13669	O=C(O)[C@@H]1C[C@@H](O)CN1
9.69999980926514	QSARToolbox	0	-1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1	O=C([O-])[C@@H]1C[C@@H](O)CN1	mol13669	O=C(O)[C@@H]1C[C@@H](O)CN1
9.47000026702881	QSARToolbox	0	-1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1	O=C([O-])[C@@H]1C[C@@H](O)CN1	mol13669	O=C(O)[C@@H]1C[C@@H](O)CN1
9.14000034332275	QSARToolbox	0	-1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1	O=C([O-])[C@@H]1C[C@@H](O)CN1	mol13669	O=C(O)[C@@H]1C[C@@H](O)CN1
9.57999992370606	QSARToolbox	0	-1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1	O=C([O-])[C@@H]1C[C@@H](O)CN1	mol13669	O=C(O)[C@@H]1C[C@@H](O)CN1
9.72999954223633	QSARToolbox	0	-1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1	O=C([O-])[C@@H]1C[C@@H](O)CN1	mol13669	O=C(O)[C@@H]1C[C@@H](O)CN1
9.68000030517578	QSARToolbox	0	-1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1	O=C([O-])[C@@H]1C[C@@H](O)CN1	mol13669	O=C(O)[C@@H]1C[C@@H](O)CN1
1.92	Datawarrior	1	0	O=C(O)[C@@H]1C[C@@H](O)C[NH2+]1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1	mol13669	O=C(O)[C@@H]1C[C@@H](O)CN1
1.92999994754791	QSARToolbox	1	0	O=C(O)[C@@H]1C[C@@H](O)C[NH2+]1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1	mol13669	O=C(O)[C@@H]1C[C@@H](O)CN1
1.78999996185303	QSARToolbox	1	0	O=C(O)[C@@H]1C[C@@H](O)C[NH2+]1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1	mol13669	O=C(O)[C@@H]1C[C@@H](O)CN1