pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.15	IUPAC digitized pKa	1	0	Cc1ccc2c(c1)[nH+]cn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	Cc1ccc2c(c1)ncn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	mol4533	Cc1ccc2c(c1)ncn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
4.17000007629395	QSARToolbox	1	0	Cc1ccc2c(c1)[nH+]cn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	Cc1ccc2c(c1)ncn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	mol4533	Cc1ccc2c(c1)ncn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O