pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.59	IUPAC digitized pKa	1	0	CNc1nc2nccnc2c[nH+]1,CNc1ncc2[nH+]ccnc2n1,C[NH2+]c1ncc2nccnc2n1,CNc1ncc2nccnc2[nH+]1,CNc1ncc2ncc[nH+]c2n1	CNc1ncc2nccnc2n1	mol4830	CNc1ncc2nccnc2n1
3.61999988555908	QSARToolbox	1	0	CNc1nc2nccnc2c[nH+]1,CNc1ncc2[nH+]ccnc2n1,C[NH2+]c1ncc2nccnc2n1,CNc1ncc2nccnc2[nH+]1,CNc1ncc2ncc[nH+]c2n1	CNc1ncc2nccnc2n1	mol4830	CNc1ncc2nccnc2n1
3.62	AttenGpKa training set	1	0	CNc1nc2nccnc2c[nH+]1,CNc1ncc2[nH+]ccnc2n1,C[NH2+]c1ncc2nccnc2n1,CNc1ncc2nccnc2[nH+]1,CNc1ncc2ncc[nH+]c2n1	CNc1ncc2nccnc2n1	mol4830	CNc1ncc2nccnc2n1