pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.95	IUPAC digitized pKa	1	0	C[NH+](C)CCN(Cc1ccccc1)c1ccccn1,CN(C)CC[NH+](Cc1ccccc1)c1ccccn1,CN(C)CCN(Cc1ccccc1)c1cccc[nH+]1	CN(C)CCN(Cc1ccccc1)c1ccccn1	mol1261	CN(C)CCN(Cc1ccccc1)c1ccccn1
8.7	IUPAC digitized pKa	1	0	C[NH+](C)CCN(Cc1ccccc1)c1ccccn1,CN(C)CC[NH+](Cc1ccccc1)c1ccccn1,CN(C)CCN(Cc1ccccc1)c1cccc[nH+]1	CN(C)CCN(Cc1ccccc1)c1ccccn1	mol1261	CN(C)CCN(Cc1ccccc1)c1ccccn1
8.15	IUPAC digitized pKa	1	0	C[NH+](C)CCN(Cc1ccccc1)c1ccccn1,CN(C)CC[NH+](Cc1ccccc1)c1ccccn1,CN(C)CCN(Cc1ccccc1)c1cccc[nH+]1	CN(C)CCN(Cc1ccccc1)c1ccccn1	mol1261	CN(C)CCN(Cc1ccccc1)c1ccccn1
8.96	IUPAC digitized pKa	1	0	C[NH+](C)CCN(Cc1ccccc1)c1ccccn1,CN(C)CC[NH+](Cc1ccccc1)c1ccccn1,CN(C)CCN(Cc1ccccc1)c1cccc[nH+]1	CN(C)CCN(Cc1ccccc1)c1ccccn1	mol1261	CN(C)CCN(Cc1ccccc1)c1ccccn1
8.5	OCHEM	1	0	C[NH+](C)CCN(Cc1ccccc1)c1ccccn1,CN(C)CC[NH+](Cc1ccccc1)c1ccccn1,CN(C)CCN(Cc1ccccc1)c1cccc[nH+]1	CN(C)CCN(Cc1ccccc1)c1ccccn1	mol1261	CN(C)CCN(Cc1ccccc1)c1ccccn1
8.94999980926514	QSARToolbox	1	0	C[NH+](C)CCN(Cc1ccccc1)c1ccccn1,CN(C)CC[NH+](Cc1ccccc1)c1ccccn1,CN(C)CCN(Cc1ccccc1)c1cccc[nH+]1	CN(C)CCN(Cc1ccccc1)c1ccccn1	mol1261	CN(C)CCN(Cc1ccccc1)c1ccccn1
8.96000003814697	QSARToolbox	1	0	C[NH+](C)CCN(Cc1ccccc1)c1ccccn1,CN(C)CC[NH+](Cc1ccccc1)c1ccccn1,CN(C)CCN(Cc1ccccc1)c1cccc[nH+]1	CN(C)CCN(Cc1ccccc1)c1ccccn1	mol1261	CN(C)CCN(Cc1ccccc1)c1ccccn1
8.68	AttenGpKa training set	1	0	C[NH+](C)CCN(Cc1ccccc1)c1ccccn1,CN(C)CC[NH+](Cc1ccccc1)c1ccccn1,CN(C)CCN(Cc1ccccc1)c1cccc[nH+]1	CN(C)CCN(Cc1ccccc1)c1ccccn1	mol1261	CN(C)CCN(Cc1ccccc1)c1ccccn1
3.92	IUPAC digitized pKa	2	1	C[NH+](C)CC[NH+](Cc1ccccc1)c1ccccn1,C[NH+](C)CCN(Cc1ccccc1)c1cccc[nH+]1	C[NH+](C)CCN(Cc1ccccc1)c1ccccn1,CN(C)CC[NH+](Cc1ccccc1)c1ccccn1,CN(C)CCN(Cc1ccccc1)c1cccc[nH+]1	mol1261	CN(C)CCN(Cc1ccccc1)c1ccccn1
3.92000007629395	QSARToolbox	2	1	C[NH+](C)CC[NH+](Cc1ccccc1)c1ccccn1,C[NH+](C)CCN(Cc1ccccc1)c1cccc[nH+]1	C[NH+](C)CCN(Cc1ccccc1)c1ccccn1,CN(C)CC[NH+](Cc1ccccc1)c1ccccn1,CN(C)CCN(Cc1ccccc1)c1cccc[nH+]1	mol1261	CN(C)CCN(Cc1ccccc1)c1ccccn1
3.9	AttenGpKa training set	2	1	C[NH+](C)CC[NH+](Cc1ccccc1)c1ccccn1,C[NH+](C)CCN(Cc1ccccc1)c1cccc[nH+]1	C[NH+](C)CCN(Cc1ccccc1)c1ccccn1,CN(C)CC[NH+](Cc1ccccc1)c1ccccn1,CN(C)CCN(Cc1ccccc1)c1cccc[nH+]1	mol1261	CN(C)CCN(Cc1ccccc1)c1ccccn1