pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.54	OCHEM	1	0	CC(=O)Oc1c(C)cc(OC[C@@H](O)C[NH2+]C(C)C)c(C)c1C	CC(=O)Oc1c(C)cc(OC[C@@H](O)CNC(C)C)c(C)c1C	mol103	CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C
9.53999996185303	QSARToolbox	1	0	CC(=O)Oc1c(C)cc(OC[C@@H](O)C[NH2+]C(C)C)c(C)c1C	CC(=O)Oc1c(C)cc(OC[C@@H](O)CNC(C)C)c(C)c1C	mol103	CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C