pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.68	IUPAC digitized pKa	1	0	Cc1cc2[nH+]cn([C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c2cc1C	Cc1cc2ncn([C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c2cc1C	mol4509	Cc1cc2ncn([C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c2cc1C
4.69999980926514	QSARToolbox	1	0	Cc1cc2[nH+]cn([C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c2cc1C	Cc1cc2ncn([C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c2cc1C	mol4509	Cc1cc2ncn([C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c2cc1C