pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
0.51	IUPAC digitized pKa	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
1.1	IUPAC digitized pKa	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
0.57	Datawarrior	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
0.6	OCHEM	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
0.56999999	OCHEM	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
0.8	OCHEM	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
0.4	Baltruschat ChEMBL	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
0.600000023841858	QSARToolbox	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
0.569999992847443	QSARToolbox	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
0.5	QSARToolbox	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
0.509999990463257	QSARToolbox	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
1.10000002384186	QSARToolbox	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
0.625	AttenGpKa training set	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
-5.55	Datawarrior	2	1	c1c[nH+]cc[nH+]1	c1c[nH+]ccn1	mol3970	c1cnccn1
-6.25	AttenGpKa training set	2	1	c1c[nH+]cc[nH+]1	c1c[nH+]ccn1	mol3970	c1cnccn1