pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.092	IUPAC digitized pKa	1	0	C[C@H]1C[NH+]=C(C(C)(C)C)S1	C[C@H]1CN=C(C(C)(C)C)S1	mol7553	CC1CN=C(C(C)(C)C)S1
5.027	IUPAC digitized pKa	1	0	C[C@H]1C[NH+]=C(C(C)(C)C)S1	C[C@H]1CN=C(C(C)(C)C)S1	mol7553	CC1CN=C(C(C)(C)C)S1
4.937	IUPAC digitized pKa	1	0	C[C@H]1C[NH+]=C(C(C)(C)C)S1	C[C@H]1CN=C(C(C)(C)C)S1	mol7553	CC1CN=C(C(C)(C)C)S1
5.02	Datawarrior	1	0	C[C@H]1C[NH+]=C(C(C)(C)C)S1	C[C@H]1CN=C(C(C)(C)C)S1	mol7553	CC1CN=C(C(C)(C)C)S1
5.03000020980835	QSARToolbox	1	0	C[C@H]1C[NH+]=C(C(C)(C)C)S1	C[C@H]1CN=C(C(C)(C)C)S1	mol7553	CC1CN=C(C(C)(C)C)S1