pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.99	IUPAC digitized pKa	1	0	Cc1nc(C)c(C)c([NH3+])c1C,Cc1[nH+]c(C)c(C)c(N)c1C	Cc1nc(C)c(C)c(N)c1C	mol3621	Cc1nc(C)c(C)c(N)c1C
10.57	IUPAC digitized pKa	1	0	Cc1nc(C)c(C)c([NH3+])c1C,Cc1[nH+]c(C)c(C)c(N)c1C	Cc1nc(C)c(C)c(N)c1C	mol3621	Cc1nc(C)c(C)c(N)c1C
10.21	IUPAC digitized pKa	1	0	Cc1nc(C)c(C)c([NH3+])c1C,Cc1[nH+]c(C)c(C)c(N)c1C	Cc1nc(C)c(C)c(N)c1C	mol3621	Cc1nc(C)c(C)c(N)c1C
1.57000005245209	QSARToolbox	2	1	Cc1[nH+]c(C)c(C)c([NH3+])c1C	Cc1nc(C)c(C)c([NH3+])c1C,Cc1[nH+]c(C)c(C)c(N)c1C	mol3621	Cc1nc(C)c(C)c(N)c1C