pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.85	IUPAC digitized pKa	1	0	Nc1c(C[NH3+])nnn1Cc1ccccc1	NCc1nnn(Cc2ccccc2)c1N	mol7638	NCc1nnn(Cc2ccccc2)c1N
8.72	AttenGpKa training set	1	0	Nc1c(C[NH3+])nnn1Cc1ccccc1	NCc1nnn(Cc2ccccc2)c1N	mol7638	NCc1nnn(Cc2ccccc2)c1N
-0.45	AttenGpKa training set	2	1	[NH3+]Cc1nnn(Cc2ccccc2)c1[NH3+],Nc1c(C[NH3+])[nH+]nn1Cc1ccccc1	Nc1c(C[NH3+])nnn1Cc1ccccc1	mol7638	NCc1nnn(Cc2ccccc2)c1N