pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.61	IUPAC digitized pKa	1	0	Cc1nc(NCc2ccco2)c2c[nH+][nH]c2n1,Cc1nc([NH2+]Cc2ccco2)c2cn[nH]c2n1,Cc1nc(NCc2ccco2)c2cn[nH]c2[nH+]1,Cc1nc2[nH]ncc2c(NCc2ccco2)[nH+]1	Cc1nc(NCc2ccco2)c2cn[nH]c2n1	mol4950	Cc1nc(NCc2ccco2)c2cn[nH]c2n1
4.65	Datawarrior	1	0	Cc1nc(NCc2ccco2)c2c[nH+][nH]c2n1,Cc1nc([NH2+]Cc2ccco2)c2cn[nH]c2n1,Cc1nc(NCc2ccco2)c2cn[nH]c2[nH+]1,Cc1nc2[nH]ncc2c(NCc2ccco2)[nH+]1	Cc1nc(NCc2ccco2)c2cn[nH]c2n1	mol4950	Cc1nc(NCc2ccco2)c2cn[nH]c2n1
4.6500001	OCHEM	1	0	Cc1nc(NCc2ccco2)c2c[nH+][nH]c2n1,Cc1nc([NH2+]Cc2ccco2)c2cn[nH]c2n1,Cc1nc(NCc2ccco2)c2cn[nH]c2[nH+]1,Cc1nc2[nH]ncc2c(NCc2ccco2)[nH+]1	Cc1nc(NCc2ccco2)c2cn[nH]c2n1	mol4950	Cc1nc(NCc2ccco2)c2cn[nH]c2n1
4.65000009536743	QSARToolbox	1	0	Cc1nc(NCc2ccco2)c2c[nH+][nH]c2n1,Cc1nc([NH2+]Cc2ccco2)c2cn[nH]c2n1,Cc1nc(NCc2ccco2)c2cn[nH]c2[nH+]1,Cc1nc2[nH]ncc2c(NCc2ccco2)[nH+]1	Cc1nc(NCc2ccco2)c2cn[nH]c2n1	mol4950	Cc1nc(NCc2ccco2)c2cn[nH]c2n1