pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.75	IUPAC digitized pKa	1	0	C[NH+](C)CCc1ccccn1	CN(C)CCc1ccccn1	mol1265	CN(C)CCc1ccccn1
8.79	AttenGpKa training set	1	0	C[NH+](C)CCc1ccccn1	CN(C)CCc1ccccn1	mol1265	CN(C)CCc1ccccn1
3.46	IUPAC digitized pKa	2	1	C[NH+](C)CCc1cccc[nH+]1	C[NH+](C)CCc1ccccn1	mol1265	CN(C)CCc1ccccn1
3.46000003814697	QSARToolbox	2	1	C[NH+](C)CCc1cccc[nH+]1	C[NH+](C)CCc1ccccn1	mol1265	CN(C)CCc1ccccn1
3.52	AttenGpKa training set	2	1	C[NH+](C)CCc1cccc[nH+]1	C[NH+](C)CCc1ccccn1	mol1265	CN(C)CCc1ccccn1