pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.76	IUPAC digitized pKa	1	0	CC(C)=CCNc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CC(C)=CCNc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CC(C)=CCNc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CC(C)=CC[NH2+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol12043	CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.46	AttenGpKa training set	1	0	CC(C)=CCNc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CC(C)=CCNc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CC(C)=CCNc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CC(C)=CC[NH2+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol12043	CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O