pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.07	IUPAC digitized pKa	1	0	CNc1cnc2ccccc2[nH+]1,C[NH2+]c1cnc2ccccc2n1,CNc1c[nH+]c2ccccc2n1	CNc1cnc2ccccc2n1	mol4678	CNc1cnc2ccccc2n1
4.1	Datawarrior	1	0	CNc1cnc2ccccc2[nH+]1,C[NH2+]c1cnc2ccccc2n1,CNc1c[nH+]c2ccccc2n1	CNc1cnc2ccccc2n1	mol4678	CNc1cnc2ccccc2n1
4.0999999	OCHEM	1	0	CNc1cnc2ccccc2[nH+]1,C[NH2+]c1cnc2ccccc2n1,CNc1c[nH+]c2ccccc2n1	CNc1cnc2ccccc2n1	mol4678	CNc1cnc2ccccc2n1
4.09999990463257	QSARToolbox	1	0	CNc1cnc2ccccc2[nH+]1,C[NH2+]c1cnc2ccccc2n1,CNc1c[nH+]c2ccccc2n1	CNc1cnc2ccccc2n1	mol4678	CNc1cnc2ccccc2n1
4.69999980926514	QSARToolbox	1	0	CNc1cnc2ccccc2[nH+]1,C[NH2+]c1cnc2ccccc2n1,CNc1c[nH+]c2ccccc2n1	CNc1cnc2ccccc2n1	mol4678	CNc1cnc2ccccc2n1