pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.85	IUPAC digitized pKa	0	-1	Clc1ncnc2nc[nH]c12	Clc1ncnc2nc[n-]c12	mol4858	Clc1ncnc2nc[nH]c12
7.68	IUPAC digitized pKa	0	-1	Clc1ncnc2nc[nH]c12	Clc1ncnc2nc[n-]c12	mol4858	Clc1ncnc2nc[nH]c12
7.88	IUPAC digitized pKa	0	-1	Clc1ncnc2nc[nH]c12	Clc1ncnc2nc[n-]c12	mol4858	Clc1ncnc2nc[nH]c12
7.75	Datawarrior	0	-1	Clc1ncnc2nc[nH]c12	Clc1ncnc2nc[n-]c12	mol4858	Clc1ncnc2nc[nH]c12
7.67999982833862	QSARToolbox	0	-1	Clc1ncnc2nc[nH]c12	Clc1ncnc2nc[n-]c12	mol4858	Clc1ncnc2nc[nH]c12
7.82000017166138	QSARToolbox	0	-1	Clc1ncnc2nc[nH]c12	Clc1ncnc2nc[n-]c12	mol4858	Clc1ncnc2nc[nH]c12
7.82	AttenGpKa training set	0	-1	Clc1ncnc2nc[nH]c12	Clc1ncnc2nc[n-]c12	mol4858	Clc1ncnc2nc[nH]c12
0.45	IUPAC digitized pKa	1	0	Clc1[nH+]cnc2nc[nH]c12,Clc1nc[nH+]c2nc[nH]c12,Clc1ncnc2[nH+]c[nH]c12	Clc1ncnc2nc[nH]c12	mol4858	Clc1ncnc2nc[nH]c12
2.0	AttenGpKa training set	1	0	Clc1[nH+]cnc2nc[nH]c12,Clc1nc[nH+]c2nc[nH]c12,Clc1ncnc2[nH+]c[nH]c12	Clc1ncnc2nc[nH]c12	mol4858	Clc1ncnc2nc[nH]c12