pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.0	IUPAC digitized pKa	1	0	C[NH+](C)c1ncc2nccnc2n1,CN(C)c1ncc2nccnc2[nH+]1,CN(C)c1nc2nccnc2c[nH+]1,CN(C)c1ncc2ncc[nH+]c2n1,CN(C)c1ncc2[nH+]ccnc2n1	CN(C)c1ncc2nccnc2n1	mol4797	CN(C)c1ncc2nccnc2n1
3.02999997138977	QSARToolbox	1	0	C[NH+](C)c1ncc2nccnc2n1,CN(C)c1ncc2nccnc2[nH+]1,CN(C)c1nc2nccnc2c[nH+]1,CN(C)c1ncc2ncc[nH+]c2n1,CN(C)c1ncc2[nH+]ccnc2n1	CN(C)c1ncc2nccnc2n1	mol4797	CN(C)c1ncc2nccnc2n1
3.03	AttenGpKa training set	1	0	C[NH+](C)c1ncc2nccnc2n1,CN(C)c1ncc2nccnc2[nH+]1,CN(C)c1nc2nccnc2c[nH+]1,CN(C)c1ncc2ncc[nH+]c2n1,CN(C)c1ncc2[nH+]ccnc2n1	CN(C)c1ncc2nccnc2n1	mol4797	CN(C)c1ncc2nccnc2n1