pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.2	Datawarrior	0	-1	CC/C=C/Cc1[nH+]ccn1[C@H](C(=O)[O-])C(C)(C)S	CC/C=C/Cc1nccn1[C@H](C(=O)[O-])C(C)(C)S	mol14864	CC/C=C/Cc1nccn1C(C(=O)O)C(C)(C)S
2.0	Datawarrior	1	0	CC/C=C/Cc1[nH+]ccn1[C@H](C(=O)O)C(C)(C)S	CC/C=C/Cc1[nH+]ccn1[C@H](C(=O)[O-])C(C)(C)S	mol14864	CC/C=C/Cc1nccn1C(C(=O)O)C(C)(C)S
10.4	Datawarrior	-1	-2	CC/C=C/Cc1nccn1[C@H](C(=O)[O-])C(C)(C)S	CC/C=C/Cc1nccn1[C@H](C(=O)[O-])C(C)(C)[S-]	mol14864	CC/C=C/Cc1nccn1C(C(=O)O)C(C)(C)S