pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.9	Datawarrior	1	0	COc1cc([S@+](C)[O-])ccc1-c1nc2[nH+]cc(N)cc2[nH]1,COc1cc([S@+](C)[O-])ccc1-c1[nH]c2cc(N)cnc2[nH+]1,COc1cc([S@+](C)[O-])ccc1-c1nc2ncc([NH3+])cc2[nH]1	COc1cc([S@+](C)[O-])ccc1-c1nc2ncc(N)cc2[nH]1	mol15425	COc1cc([S+](C)[O-])ccc1-c1nc2ncc(N)cc2[nH]1
3.9000001	OCHEM	1	0	COc1cc([S@+](C)[O-])ccc1-c1nc2[nH+]cc(N)cc2[nH]1,COc1cc([S@+](C)[O-])ccc1-c1[nH]c2cc(N)cnc2[nH+]1,COc1cc([S@+](C)[O-])ccc1-c1nc2ncc([NH3+])cc2[nH]1	COc1cc([S@+](C)[O-])ccc1-c1nc2ncc(N)cc2[nH]1	mol15425	COc1cc([S+](C)[O-])ccc1-c1nc2ncc(N)cc2[nH]1
3.90000009536743	QSARToolbox	1	0	COc1cc([S@+](C)[O-])ccc1-c1nc2[nH+]cc(N)cc2[nH]1,COc1cc([S@+](C)[O-])ccc1-c1[nH]c2cc(N)cnc2[nH+]1,COc1cc([S@+](C)[O-])ccc1-c1nc2ncc([NH3+])cc2[nH]1	COc1cc([S@+](C)[O-])ccc1-c1nc2ncc(N)cc2[nH]1	mol15425	COc1cc([S+](C)[O-])ccc1-c1nc2ncc(N)cc2[nH]1