pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.57	Baltruschat ChEMBL	2	1	COC(=O)c1ccccc1-c1c2ccc(=[NH2+])cc-2oc2cc([NH3+])ccc12	COC(=O)c1ccccc1-c1c2ccc(=[NH2+])cc-2oc2cc(N)ccc12,COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2cc([NH3+])ccc12	mol17899	COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2cc(N)ccc12
3.62	Baltruschat ChEMBL	2	1	COC(=O)c1ccccc1-c1c2ccc(=[NH2+])cc-2oc2cc([NH3+])ccc12	COC(=O)c1ccccc1-c1c2ccc(=[NH2+])cc-2oc2cc(N)ccc12,COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2cc([NH3+])ccc12	mol17899	COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2cc(N)ccc12