pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.57	IUPAC digitized pKa	0	-1	CC(C)[NH2+]C[C@@H](O)c1ccc([O-])cc1,CC(C)NC[C@@H](O)c1ccc(O)cc1	CC(C)NC[C@@H](O)c1ccc([O-])cc1	mol3465	CC(C)NCC(O)c1ccc(O)cc1
9.78	IUPAC digitized pKa	0	-1	CC(C)[NH2+]C[C@@H](O)c1ccc([O-])cc1,CC(C)NC[C@@H](O)c1ccc(O)cc1	CC(C)NC[C@@H](O)c1ccc([O-])cc1	mol3465	CC(C)NCC(O)c1ccc(O)cc1
10.25	IUPAC digitized pKa	0	-1	CC(C)[NH2+]C[C@@H](O)c1ccc([O-])cc1,CC(C)NC[C@@H](O)c1ccc(O)cc1	CC(C)NC[C@@H](O)c1ccc([O-])cc1	mol3465	CC(C)NCC(O)c1ccc(O)cc1
10.176	IUPAC digitized pKa	0	-1	CC(C)[NH2+]C[C@@H](O)c1ccc([O-])cc1,CC(C)NC[C@@H](O)c1ccc(O)cc1	CC(C)NC[C@@H](O)c1ccc([O-])cc1	mol3465	CC(C)NCC(O)c1ccc(O)cc1
9.17	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@@H](O)c1ccc(O)cc1	CC(C)[NH2+]C[C@@H](O)c1ccc([O-])cc1,CC(C)NC[C@@H](O)c1ccc(O)cc1	mol3465	CC(C)NCC(O)c1ccc(O)cc1
9.031	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@@H](O)c1ccc(O)cc1	CC(C)[NH2+]C[C@@H](O)c1ccc([O-])cc1,CC(C)NC[C@@H](O)c1ccc(O)cc1	mol3465	CC(C)NCC(O)c1ccc(O)cc1