pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.29	IUPAC digitized pKa	1	0	CNc1nc(C)c(-c2ccc(N)cc2)c(C)[nH+]1,C[NH2+]c1nc(C)c(-c2ccc(N)cc2)c(C)n1,CNc1nc(C)c(-c2ccc([NH3+])cc2)c(C)n1	CNc1nc(C)c(-c2ccc(N)cc2)c(C)n1	mol7115	CNc1nc(C)c(-c2ccc(N)cc2)c(C)n1
3.77	IUPAC digitized pKa	2	1	C[NH2+]c1nc(C)c(-c2ccc([NH3+])cc2)c(C)n1,CNc1[nH+]c(C)c(-c2ccc(N)cc2)c(C)[nH+]1,CNc1nc(C)c(-c2ccc([NH3+])cc2)c(C)[nH+]1	CNc1nc(C)c(-c2ccc(N)cc2)c(C)[nH+]1,C[NH2+]c1nc(C)c(-c2ccc(N)cc2)c(C)n1,CNc1nc(C)c(-c2ccc([NH3+])cc2)c(C)n1	mol7115	CNc1nc(C)c(-c2ccc(N)cc2)c(C)n1