pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.07	IUPAC digitized pKa	1	0	Nc1cccc2cc3cccc([NH3+])c3nc12,Nc1cccc2cc3cccc(N)c3[nH+]c12	Nc1cccc2cc3cccc(N)c3nc12	mol8373	Nc1cccc2cc3cccc(N)c3nc12
4.69999980926514	QSARToolbox	1	0	Nc1cccc2cc3cccc([NH3+])c3nc12,Nc1cccc2cc3cccc(N)c3[nH+]c12	Nc1cccc2cc3cccc(N)c3nc12	mol8373	Nc1cccc2cc3cccc(N)c3nc12
4.3	AttenGpKa training set	1	0	Nc1cccc2cc3cccc([NH3+])c3nc12,Nc1cccc2cc3cccc(N)c3[nH+]c12	Nc1cccc2cc3cccc(N)c3nc12	mol8373	Nc1cccc2cc3cccc(N)c3nc12
2.55	IUPAC digitized pKa	3	2	[NH3+]c1cccc2cc3cccc([NH3+])c3[nH+]c12	[NH3+]c1cccc2cc3cccc([NH3+])c3nc12	mol8373	Nc1cccc2cc3cccc(N)c3nc12
2.54999995231628	QSARToolbox	3	2	[NH3+]c1cccc2cc3cccc([NH3+])c3[nH+]c12	[NH3+]c1cccc2cc3cccc([NH3+])c3nc12	mol8373	Nc1cccc2cc3cccc(N)c3nc12