pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.61	IUPAC digitized pKa	1	0	O=C1N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1	O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1	mol8547	O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1
5.56	Datawarrior	1	0	O=C1N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1	O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1	mol8547	O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1
5.48999977111816	QSARToolbox	1	0	O=C1N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1	O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1	mol8547	O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1
6.77	IUPAC digitized pKa	2	1	O=C1N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N[C@H]1Cc1c[nH+]c[nH]1	O=C1N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1	mol8547	O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1
6.54	Datawarrior	2	1	O=C1N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N[C@H]1Cc1c[nH+]c[nH]1	O=C1N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1	mol8547	O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1