pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.0999999	OCHEM	1	0	OC[C@@H]1O[C@H](n2cnc3c2ncn2ccnc32)[C@H]([OH2+])[C@@H]1O,OC[C@@H]1O[C@H](n2cnc3c2[nH+]cn2ccnc32)[C@H](O)[C@@H]1O,O[C@@H]1[C@H](O)[C@H](C[OH2+])O[C@@H]1n1cnc2c1ncn1ccnc21,OC[C@@H]1O[C@H](n2c[nH+]c3c2ncn2ccnc32)[C@H](O)[C@@H]1O,OC[C@@H]1O[C@H](n2cnc3c2ncn2cc[nH+]c32)[C@H](O)[C@@H]1O	OC[C@@H]1O[C@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1O	mol32603	OCC1OC(n2cnc3c2ncn2ccnc32)C(O)C1O