pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.26	IUPAC digitized pKa	1	0	COC(=O)c1cc[nH+]cc1	COC(=O)c1ccncc1	mol3742	COC(=O)c1ccncc1
3.49	IUPAC digitized pKa	1	0	COC(=O)c1cc[nH+]cc1	COC(=O)c1ccncc1	mol3742	COC(=O)c1ccncc1
3.38	Datawarrior	1	0	COC(=O)c1cc[nH+]cc1	COC(=O)c1ccncc1	mol3742	COC(=O)c1ccncc1
6.47	OCHEM	1	0	COC(=O)c1cc[nH+]cc1	COC(=O)c1ccncc1	mol3742	COC(=O)c1ccncc1
3.3800001	OCHEM	1	0	COC(=O)c1cc[nH+]cc1	COC(=O)c1ccncc1	mol3742	COC(=O)c1ccncc1
3.59999990463257	QSARToolbox	1	0	COC(=O)c1cc[nH+]cc1	COC(=O)c1ccncc1	mol3742	COC(=O)c1ccncc1
3.38000011444092	QSARToolbox	1	0	COC(=O)c1cc[nH+]cc1	COC(=O)c1ccncc1	mol3742	COC(=O)c1ccncc1
3.25999999046326	QSARToolbox	1	0	COC(=O)c1cc[nH+]cc1	COC(=O)c1ccncc1	mol3742	COC(=O)c1ccncc1
3.29999995231628	QSARToolbox	1	0	COC(=O)c1cc[nH+]cc1	COC(=O)c1ccncc1	mol3742	COC(=O)c1ccncc1
3.40000009536743	QSARToolbox	1	0	COC(=O)c1cc[nH+]cc1	COC(=O)c1ccncc1	mol3742	COC(=O)c1ccncc1