pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.93	AttenGpKa training set	0	-1	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc([O-])ccc3nc2-1	mol29953	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1
2.93	AttenGpKa training set	1	0	CC[C@@]1([OH2+])C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1,CC[C@@]1(O)C(=[OH+])OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=[OH+])Cc2cc3cc(O)ccc3nc2-1,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3[nH+]c2-1	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1	mol29953	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1
9.45	AttenGpKa training set	-1	-2	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc([O-])ccc3nc2-1	CC[C@@]1([O-])C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc([O-])ccc3nc2-1	mol29953	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1