pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.66	IUPAC digitized pKa	1	0	COc1ccc(C[NH+](CCN(C)C)c2ncccn2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ncccn2)cc1	COc1ccc(CN(CCN(C)C)c2ncccn2)cc1	mol4180	COc1ccc(CN(CCN(C)C)c2ncccn2)cc1
8.94	IUPAC digitized pKa	1	0	COc1ccc(C[NH+](CCN(C)C)c2ncccn2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ncccn2)cc1	COc1ccc(CN(CCN(C)C)c2ncccn2)cc1	mol4180	COc1ccc(CN(CCN(C)C)c2ncccn2)cc1
8.84	IUPAC digitized pKa	1	0	COc1ccc(C[NH+](CCN(C)C)c2ncccn2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ncccn2)cc1	COc1ccc(CN(CCN(C)C)c2ncccn2)cc1	mol4180	COc1ccc(CN(CCN(C)C)c2ncccn2)cc1
8.84000015258789	QSARToolbox	1	0	COc1ccc(C[NH+](CCN(C)C)c2ncccn2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ncccn2)cc1	COc1ccc(CN(CCN(C)C)c2ncccn2)cc1	mol4180	COc1ccc(CN(CCN(C)C)c2ncccn2)cc1
8.96	AttenGpKa training set	1	0	COc1ccc(C[NH+](CCN(C)C)c2ncccn2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ncccn2)cc1	COc1ccc(CN(CCN(C)C)c2ncccn2)cc1	mol4180	COc1ccc(CN(CCN(C)C)c2ncccn2)cc1
2.08	IUPAC digitized pKa	2	1	COc1ccc(CN(CC[NH+](C)C)c2nccc[nH+]2)cc1,COc1ccc(C[NH+](CC[NH+](C)C)c2ncccn2)cc1	COc1ccc(C[NH+](CCN(C)C)c2ncccn2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ncccn2)cc1	mol4180	COc1ccc(CN(CCN(C)C)c2ncccn2)cc1
2.07999992370605	QSARToolbox	2	1	COc1ccc(CN(CC[NH+](C)C)c2nccc[nH+]2)cc1,COc1ccc(C[NH+](CC[NH+](C)C)c2ncccn2)cc1	COc1ccc(C[NH+](CCN(C)C)c2ncccn2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ncccn2)cc1	mol4180	COc1ccc(CN(CCN(C)C)c2ncccn2)cc1
2.16	AttenGpKa training set	2	1	COc1ccc(CN(CC[NH+](C)C)c2nccc[nH+]2)cc1,COc1ccc(C[NH+](CC[NH+](C)C)c2ncccn2)cc1	COc1ccc(C[NH+](CCN(C)C)c2ncccn2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ncccn2)cc1	mol4180	COc1ccc(CN(CCN(C)C)c2ncccn2)cc1