pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.3	IUPAC digitized pKa	1	0	CN(C)c1ncnc2[nH+]ccnc12,CN(C)c1ncnc2ncc[nH+]c12,CN(C)c1[nH+]cnc2nccnc12,CN(C)c1nc[nH+]c2nccnc12,C[NH+](C)c1ncnc2nccnc12	CN(C)c1ncnc2nccnc12	mol4798	CN(C)c1ncnc2nccnc12
4.32999992370606	QSARToolbox	1	0	CN(C)c1ncnc2[nH+]ccnc12,CN(C)c1ncnc2ncc[nH+]c12,CN(C)c1[nH+]cnc2nccnc12,CN(C)c1nc[nH+]c2nccnc12,C[NH+](C)c1ncnc2nccnc12	CN(C)c1ncnc2nccnc12	mol4798	CN(C)c1ncnc2nccnc12
4.33	AttenGpKa training set	1	0	CN(C)c1ncnc2[nH+]ccnc12,CN(C)c1ncnc2ncc[nH+]c12,CN(C)c1[nH+]cnc2nccnc12,CN(C)c1nc[nH+]c2nccnc12,C[NH+](C)c1ncnc2nccnc12	CN(C)c1ncnc2nccnc12	mol4798	CN(C)c1ncnc2nccnc12