pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.222	IUPAC digitized pKa	1	0	CC(C)C1=[NH+]C[C@@H](C)S1	CC(C)C1=NC[C@@H](C)S1	mol7557	CC1CN=C(C(C)C)S1
5.164	IUPAC digitized pKa	1	0	CC(C)C1=[NH+]C[C@@H](C)S1	CC(C)C1=NC[C@@H](C)S1	mol7557	CC1CN=C(C(C)C)S1
5.087	IUPAC digitized pKa	1	0	CC(C)C1=[NH+]C[C@@H](C)S1	CC(C)C1=NC[C@@H](C)S1	mol7557	CC1CN=C(C(C)C)S1