pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.15	Datawarrior	0	-1	O=C1CC(=O)NC(=S)N1	O=C1CC(=O)NC(=S)[N-]1,O=c1[cH-]c(=O)[nH]c(=S)[nH]1	mol13610	O=C1CC(=O)NC(=S)N1
4.1500001	OCHEM	0	-1	O=C1CC(=O)NC(=S)N1	O=C1CC(=O)NC(=S)[N-]1,O=c1[cH-]c(=O)[nH]c(=S)[nH]1	mol13610	O=C1CC(=O)NC(=S)N1
3.75	QSARToolbox	0	-1	O=C1CC(=O)NC(=S)N1	O=C1CC(=O)NC(=S)[N-]1,O=c1[cH-]c(=O)[nH]c(=S)[nH]1	mol13610	O=C1CC(=O)NC(=S)N1
2.25	QSARToolbox	0	-1	O=C1CC(=O)NC(=S)N1	O=C1CC(=O)NC(=S)[N-]1,O=c1[cH-]c(=O)[nH]c(=S)[nH]1	mol13610	O=C1CC(=O)NC(=S)N1
2.23	AttenGpKa training set	0	-1	O=C1CC(=O)NC(=S)N1	O=C1CC(=O)NC(=S)[N-]1,O=c1[cH-]c(=O)[nH]c(=S)[nH]1	mol13610	O=C1CC(=O)NC(=S)N1
10.72	Datawarrior	-1	-2	O=C1CC(=O)NC(=S)[N-]1,O=c1[cH-]c(=O)[nH]c(=S)[nH]1	O=C1CC(=O)[N-]C(=S)[N-]1,O=c1[cH-]c(=O)[nH]c(=S)[n-]1	mol13610	O=C1CC(=O)NC(=S)N1
10.7200002670288	QSARToolbox	-1	-2	O=C1CC(=O)NC(=S)[N-]1,O=c1[cH-]c(=O)[nH]c(=S)[nH]1	O=C1CC(=O)[N-]C(=S)[N-]1,O=c1[cH-]c(=O)[nH]c(=S)[n-]1	mol13610	O=C1CC(=O)NC(=S)N1