pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.9	AttenGpKa training set	1	0	OC[C@H]1O[C@H](On2cnc3[nH+]cnc(NCc4ccccc4)c32)[C@H](O)[C@@H](O)[C@@H]1O,O[C@@H]1[C@@H](O)[C@@H](On2cnc3ncnc(NCc4ccccc4)c32)O[C@H](C[OH2+])[C@H]1O,OC[C@H]1O[C@H](On2c[nH+]c3ncnc(NCc4ccccc4)c32)[C@H](O)[C@@H](O)[C@@H]1O,OC[C@H]1O[C@H](On2cnc3ncnc(NCc4ccccc4)c32)[C@H]([OH2+])[C@@H](O)[C@@H]1O,OC[C@H]1O[C@H](On2cnc3nc[nH+]c(NCc4ccccc4)c32)[C@H](O)[C@@H](O)[C@@H]1O,OC[C@H]1O[C@H](On2cnc3ncnc([NH2+]Cc4ccccc4)c32)[C@H](O)[C@@H](O)[C@@H]1O	OC[C@H]1O[C@H](On2cnc3ncnc(NCc4ccccc4)c32)[C@H](O)[C@@H](O)[C@@H]1O	mol30013	OC[C@H]1OC(On2cnc3ncnc(NCc4ccccc4)c32)[C@H](O)[C@@H](O)[C@@H]1O