pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.74	Datawarrior	0	-1	S=c1[nH]cnc2nc[nH]c12	S=c1[n-]cnc2nc[nH]c12,S=c1[nH]cnc2nc[n-]c12	mol9350	S=c1[nH]cnc2nc[nH]c12
7.77	OCHEM	0	-1	S=c1[nH]cnc2nc[nH]c12	S=c1[n-]cnc2nc[nH]c12,S=c1[nH]cnc2nc[n-]c12	mol9350	S=c1[nH]cnc2nc[nH]c12
7.7399998	OCHEM	0	-1	S=c1[nH]cnc2nc[nH]c12	S=c1[n-]cnc2nc[nH]c12,S=c1[nH]cnc2nc[n-]c12	mol9350	S=c1[nH]cnc2nc[nH]c12
7.6	Baltruschat ChEMBL	0	-1	S=c1[nH]cnc2nc[nH]c12	S=c1[n-]cnc2nc[nH]c12,S=c1[nH]cnc2nc[n-]c12	mol9350	S=c1[nH]cnc2nc[nH]c12
7.76999998092651	QSARToolbox	0	-1	S=c1[nH]cnc2nc[nH]c12	S=c1[n-]cnc2nc[nH]c12,S=c1[nH]cnc2nc[n-]c12	mol9350	S=c1[nH]cnc2nc[nH]c12
7.8	AttenGpKa training set	0	-1	S=c1[nH]cnc2nc[nH]c12	S=c1[n-]cnc2nc[nH]c12,S=c1[nH]cnc2nc[n-]c12	mol9350	S=c1[nH]cnc2nc[nH]c12
2.5	AttenGpKa training set	1	0	S=c1[nH]cnc2[nH+]c[nH]c12,S=c1[nH]c[nH+]c2nc[nH]c12	S=c1[nH]cnc2nc[nH]c12	mol9350	S=c1[nH]cnc2nc[nH]c12
10.94	Datawarrior	-1	-2	S=c1[n-]cnc2nc[nH]c12,S=c1[nH]cnc2nc[n-]c12	S=c1[n-]cnc2nc[n-]c12	mol9350	S=c1[nH]cnc2nc[nH]c12
10.8100004196167	QSARToolbox	-1	-2	S=c1[n-]cnc2nc[nH]c12,S=c1[nH]cnc2nc[n-]c12	S=c1[n-]cnc2nc[n-]c12	mol9350	S=c1[nH]cnc2nc[nH]c12
10.8400001525879	QSARToolbox	-1	-2	S=c1[n-]cnc2nc[nH]c12,S=c1[nH]cnc2nc[n-]c12	S=c1[n-]cnc2nc[n-]c12	mol9350	S=c1[nH]cnc2nc[nH]c12
10.84	AttenGpKa training set	-1	-2	S=c1[n-]cnc2nc[nH]c12,S=c1[nH]cnc2nc[n-]c12	S=c1[n-]cnc2nc[n-]c12	mol9350	S=c1[nH]cnc2nc[nH]c12