pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.04	AttenGpKa training set	1	0	OC[C@H]1O[C@@H](n2cnc3c([NH2+]Cc4ccccc4O)ncnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4O)[nH+]cnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2c[nH+]c3c(NCc4ccccc4O)ncnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4O)nc[nH+]c32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4O)ncnc32)[C@H]([OH2+])[C@@H]1O,Oc1ccccc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](C[OH2+])[C@@H](O)[C@H]1O	OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4O)ncnc32)[C@H](O)[C@@H]1O	mol29968	OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4O)ncnc32)[C@H](O)[C@@H]1O