pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.49	OCHEM	1	0	CCN(CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1O,CCN(CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O	CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1[O-]	mol19851	CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
8.05	AttenGpKa training set	1	0	CCN(CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1O,CCN(CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O	CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1[O-]	mol19851	CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
11.4	AttenGpKa training set	1	0	CCN(CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1O,CCN(CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O	CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1[O-]	mol19851	CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
4.95	Baltruschat ChEMBL	2	1	CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1O	CCN(CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1O,CCN(CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O	mol19851	CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
7.16	AttenGpKa training set	2	1	CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1O	CCN(CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1O,CCN(CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O	mol19851	CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O