pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.4	IUPAC digitized pKa	1	0	[NH3+]c1cccc2[nH]c(Cc3ccccc3)nc12,Nc1cccc2[nH]c(Cc3ccccc3)[nH+]c12	Nc1cccc2[nH]c(Cc3ccccc3)nc12	mol4485	Nc1cccc2[nH]c(Cc3ccccc3)nc12
8.6	Datawarrior	1	0	[NH3+]c1cccc2[nH]c(Cc3ccccc3)nc12,Nc1cccc2[nH]c(Cc3ccccc3)[nH+]c12	Nc1cccc2[nH]c(Cc3ccccc3)nc12	mol4485	Nc1cccc2[nH]c(Cc3ccccc3)nc12
8.6000004	OCHEM	1	0	[NH3+]c1cccc2[nH]c(Cc3ccccc3)nc12,Nc1cccc2[nH]c(Cc3ccccc3)[nH+]c12	Nc1cccc2[nH]c(Cc3ccccc3)nc12	mol4485	Nc1cccc2[nH]c(Cc3ccccc3)nc12
2.1	IUPAC digitized pKa	2	1	[NH3+]c1cccc2[nH]c(Cc3ccccc3)[nH+]c12	[NH3+]c1cccc2[nH]c(Cc3ccccc3)nc12,Nc1cccc2[nH]c(Cc3ccccc3)[nH+]c12	mol4485	Nc1cccc2[nH]c(Cc3ccccc3)nc12