pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.8	IUPAC digitized pKa	1	0	Cc1[nH+][nH]c2c(NCc3ccco3)ncnc12,Cc1n[nH]c2c(NCc3ccco3)[nH+]cnc12,Cc1n[nH]c2c([NH2+]Cc3ccco3)ncnc12,Cc1n[nH]c2c(NCc3ccco3)nc[nH+]c12	Cc1n[nH]c2c(NCc3ccco3)ncnc12	mol4919	Cc1n[nH]c2c(NCc3ccco3)ncnc12
4.84	Datawarrior	1	0	Cc1[nH+][nH]c2c(NCc3ccco3)ncnc12,Cc1n[nH]c2c(NCc3ccco3)[nH+]cnc12,Cc1n[nH]c2c([NH2+]Cc3ccco3)ncnc12,Cc1n[nH]c2c(NCc3ccco3)nc[nH+]c12	Cc1n[nH]c2c(NCc3ccco3)ncnc12	mol4919	Cc1n[nH]c2c(NCc3ccco3)ncnc12
4.8400002	OCHEM	1	0	Cc1[nH+][nH]c2c(NCc3ccco3)ncnc12,Cc1n[nH]c2c(NCc3ccco3)[nH+]cnc12,Cc1n[nH]c2c([NH2+]Cc3ccco3)ncnc12,Cc1n[nH]c2c(NCc3ccco3)nc[nH+]c12	Cc1n[nH]c2c(NCc3ccco3)ncnc12	mol4919	Cc1n[nH]c2c(NCc3ccco3)ncnc12
4.84000015258789	QSARToolbox	1	0	Cc1[nH+][nH]c2c(NCc3ccco3)ncnc12,Cc1n[nH]c2c(NCc3ccco3)[nH+]cnc12,Cc1n[nH]c2c([NH2+]Cc3ccco3)ncnc12,Cc1n[nH]c2c(NCc3ccco3)nc[nH+]c12	Cc1n[nH]c2c(NCc3ccco3)ncnc12	mol4919	Cc1n[nH]c2c(NCc3ccco3)ncnc12