pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.72	IUPAC digitized pKa	0	-1	O=C([O-])CSc1[nH]c2cc3ccccc3cc2[nH+]1	O=C([O-])CSc1nc2cc3ccccc3cc2[nH]1	mol5056	O=C(O)CSc1nc2cc3ccccc3cc2[nH]1
4.68	Datawarrior	0	-1	O=C([O-])CSc1[nH]c2cc3ccccc3cc2[nH+]1	O=C([O-])CSc1nc2cc3ccccc3cc2[nH]1	mol5056	O=C(O)CSc1nc2cc3ccccc3cc2[nH]1
4.6799998	OCHEM	0	-1	O=C([O-])CSc1[nH]c2cc3ccccc3cc2[nH+]1	O=C([O-])CSc1nc2cc3ccccc3cc2[nH]1	mol5056	O=C(O)CSc1nc2cc3ccccc3cc2[nH]1
1.9	IUPAC digitized pKa	1	0	O=C(O)CSc1[nH]c2cc3ccccc3cc2[nH+]1	O=C([O-])CSc1[nH]c2cc3ccccc3cc2[nH+]1	mol5056	O=C(O)CSc1nc2cc3ccccc3cc2[nH]1
1.89999997615814	QSARToolbox	1	0	O=C(O)CSc1[nH]c2cc3ccccc3cc2[nH+]1	O=C([O-])CSc1[nH]c2cc3ccccc3cc2[nH+]1	mol5056	O=C(O)CSc1nc2cc3ccccc3cc2[nH]1