pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.4	Baltruschat ChEMBL	1	0	CCOC(=O)Nc1ccc2c(c1)N(C(=O)CC[NH+]1CCOCC1)c1ccccc1S2	CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2	mol17458	CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2
6.13	AttenGpKa training set	1	0	CCOC(=O)Nc1ccc2c(c1)N(C(=O)CC[NH+]1CCOCC1)c1ccccc1S2	CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2	mol17458	CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2