pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.47	Datawarrior	0	-1	[NH3+][C@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-]	N[C@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-]	mol12714	NC(Cc1c[nH]c(=S)[nH]1)C(=O)O
8.4700003	OCHEM	0	-1	[NH3+][C@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-]	N[C@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-]	mol12714	NC(Cc1c[nH]c(=S)[nH]1)C(=O)O
1.84	Datawarrior	1	0	[NH3+][C@H](Cc1c[nH]c(=S)[nH]1)C(=O)O	[NH3+][C@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-]	mol12714	NC(Cc1c[nH]c(=S)[nH]1)C(=O)O
1.8400000333786	QSARToolbox	1	0	[NH3+][C@H](Cc1c[nH]c(=S)[nH]1)C(=O)O	[NH3+][C@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-]	mol12714	NC(Cc1c[nH]c(=S)[nH]1)C(=O)O
11.4	Datawarrior	-1	-2	N[C@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-]	N[C@H](Cc1c[nH]c(=S)[n-]1)C(=O)[O-],N[C@H](Cc1c[n-]c(=S)[nH]1)C(=O)[O-]	mol12714	NC(Cc1c[nH]c(=S)[nH]1)C(=O)O