pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.38000011444092	QSARToolbox	0	-1	C=CC[C@]1([C@H](C)CCC)C(=O)N=C(S)N=C1O	C=CC[C@]1([C@H](C)CCC)C(=O)N=C([S-])N=C1O,C=CC[C@]1([C@H](C)CCC)C(=O)N=C(S)N=C1[O-]	mol6989	C=CCC1(C(C)CCC)C(=O)N=C(S)N=C1O
7.48	AttenGpKa training set	0	-1	C=CC[C@]1([C@H](C)CCC)C(=O)N=C(S)N=C1O	C=CC[C@]1([C@H](C)CCC)C(=O)N=C([S-])N=C1O,C=CC[C@]1([C@H](C)CCC)C(=O)N=C(S)N=C1[O-]	mol6989	C=CCC1(C(C)CCC)C(=O)N=C(S)N=C1O
12.2700004577637	QSARToolbox	-1	-2	C=CC[C@]1([C@H](C)CCC)C(=O)N=C([S-])N=C1O,C=CC[C@]1([C@H](C)CCC)C(=O)N=C(S)N=C1[O-]	C=CC[C@]1([C@H](C)CCC)C(=O)N=C([S-])N=C1[O-]	mol6989	C=CCC1(C(C)CCC)C(=O)N=C(S)N=C1O