pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.0	IUPAC digitized pKa	1	0	C[NH+](C)Cc1cccnc1	CN(C)Cc1cccnc1	mol1268	CN(C)Cc1cccnc1
7.76	Baltruschat ChEMBL	1	0	C[NH+](C)Cc1cccnc1	CN(C)Cc1cccnc1	mol1268	CN(C)Cc1cccnc1
8.04	AttenGpKa training set	1	0	C[NH+](C)Cc1cccnc1	CN(C)Cc1cccnc1	mol1268	CN(C)Cc1cccnc1
3.17	IUPAC digitized pKa	2	1	C[NH+](C)Cc1ccc[nH+]c1	C[NH+](C)Cc1cccnc1	mol1268	CN(C)Cc1cccnc1
3.17000007629395	QSARToolbox	2	1	C[NH+](C)Cc1ccc[nH+]c1	C[NH+](C)Cc1cccnc1	mol1268	CN(C)Cc1cccnc1
3.23	AttenGpKa training set	2	1	C[NH+](C)Cc1ccc[nH+]c1	C[NH+](C)Cc1cccnc1	mol1268	CN(C)Cc1cccnc1