pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.4	IUPAC digitized pKa	1	0	CCCCNc1[nH+]c2cnc(C)nc2n1C,CCCCNc1nc2c[nH+]c(C)nc2n1C,CCCC[NH2+]c1nc2cnc(C)nc2n1C,CCCCNc1nc2cnc(C)[nH+]c2n1C	CCCCNc1nc2cnc(C)nc2n1C	mol8274	CCCCNc1nc2cnc(C)nc2n1C
5.45	AttenGpKa training set	1	0	CCCCNc1[nH+]c2cnc(C)nc2n1C,CCCCNc1nc2c[nH+]c(C)nc2n1C,CCCC[NH2+]c1nc2cnc(C)nc2n1C,CCCCNc1nc2cnc(C)[nH+]c2n1C	CCCCNc1nc2cnc(C)nc2n1C	mol8274	CCCCNc1nc2cnc(C)nc2n1C