pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.6	OCHEM	0	-1	CCC[C@@H](C)[C@]1(CC)C(=O)N=C(S)N=C1O	CCC[C@@H](C)[C@]1(CC)C(=O)N=C([S-])N=C1O,CCC[C@@H](C)[C@]1(CC)C(=O)N=C(S)N=C1[O-]	mol7438	CCCC(C)C1(CC)C(=O)N=C(S)N=C1O
7.44999980926514	QSARToolbox	0	-1	CCC[C@@H](C)[C@]1(CC)C(=O)N=C(S)N=C1O	CCC[C@@H](C)[C@]1(CC)C(=O)N=C([S-])N=C1O,CCC[C@@H](C)[C@]1(CC)C(=O)N=C(S)N=C1[O-]	mol7438	CCCC(C)C1(CC)C(=O)N=C(S)N=C1O
7.45	AttenGpKa training set	0	-1	CCC[C@@H](C)[C@]1(CC)C(=O)N=C(S)N=C1O	CCC[C@@H](C)[C@]1(CC)C(=O)N=C([S-])N=C1O,CCC[C@@H](C)[C@]1(CC)C(=O)N=C(S)N=C1[O-]	mol7438	CCCC(C)C1(CC)C(=O)N=C(S)N=C1O
0.8	OCHEM	1	0	CCC[C@@H](C)[C@]1(CC)C(=O)[NH+]=C(S)N=C1O,CCC[C@@H](C)[C@]1(CC)C(=O)N=C(S)[NH+]=C1O	CCC[C@@H](C)[C@]1(CC)C(=O)N=C(S)N=C1O	mol7438	CCCC(C)C1(CC)C(=O)N=C(S)N=C1O
12.3100004196167	QSARToolbox	-1	-2	CCC[C@@H](C)[C@]1(CC)C(=O)N=C([S-])N=C1O,CCC[C@@H](C)[C@]1(CC)C(=O)N=C(S)N=C1[O-]	CCC[C@@H](C)[C@]1(CC)C(=O)N=C([S-])N=C1[O-]	mol7438	CCCC(C)C1(CC)C(=O)N=C(S)N=C1O