pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.8	IUPAC digitized pKa	0	-1	Nc1nc2cc3ccccc3cc2[nH]1	Nc1nc2cc3ccccc3cc2[n-]1	mol5054	Nc1nc2cc3ccccc3cc2[nH]1
12.64	AttenGpKa training set	0	-1	Nc1nc2cc3ccccc3cc2[nH]1	Nc1nc2cc3ccccc3cc2[n-]1	mol5054	Nc1nc2cc3ccccc3cc2[nH]1
6.99	IUPAC digitized pKa	1	0	[NH3+]c1nc2cc3ccccc3cc2[nH]1,Nc1[nH]c2cc3ccccc3cc2[nH+]1	Nc1nc2cc3ccccc3cc2[nH]1	mol5054	Nc1nc2cc3ccccc3cc2[nH]1
7.01	Datawarrior	1	0	[NH3+]c1nc2cc3ccccc3cc2[nH]1,Nc1[nH]c2cc3ccccc3cc2[nH+]1	Nc1nc2cc3ccccc3cc2[nH]1	mol5054	Nc1nc2cc3ccccc3cc2[nH]1
7.0100002	OCHEM	1	0	[NH3+]c1nc2cc3ccccc3cc2[nH]1,Nc1[nH]c2cc3ccccc3cc2[nH+]1	Nc1nc2cc3ccccc3cc2[nH]1	mol5054	Nc1nc2cc3ccccc3cc2[nH]1
7.01000022888184	QSARToolbox	1	0	[NH3+]c1nc2cc3ccccc3cc2[nH]1,Nc1[nH]c2cc3ccccc3cc2[nH+]1	Nc1nc2cc3ccccc3cc2[nH]1	mol5054	Nc1nc2cc3ccccc3cc2[nH]1
6.91	AttenGpKa training set	1	0	[NH3+]c1nc2cc3ccccc3cc2[nH]1,Nc1[nH]c2cc3ccccc3cc2[nH+]1	Nc1nc2cc3ccccc3cc2[nH]1	mol5054	Nc1nc2cc3ccccc3cc2[nH]1