pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.1	Datawarrior	0	-1	CC1(C)S[C@@H]2[C@@H](C(=O)O)[NH+]=C(CCC[C@H]([NH3+])C(=O)[O-])N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)[O-])[NH+]=C(CCC[C@H]([NH3+])C(=O)O)N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)[O-])[NH+]=C(CCC[C@H]([NH3+])C(=O)[O-])N2[C@@H]1C(=O)O	CC1(C)S[C@@H]2[C@@H](C(=O)[O-])[NH+]=C(CCC[C@H]([NH3+])C(=O)[O-])N2[C@@H]1C(=O)[O-]	mol14649	CC1(C)SC2C(C(=O)O)N=C(CCC[C@H](N)C(=O)O)N2[C@@H]1C(=O)O
7.6	Datawarrior	-1	-2	CC1(C)S[C@@H]2[C@@H](C(=O)[O-])[NH+]=C(CCC[C@H]([NH3+])C(=O)[O-])N2[C@@H]1C(=O)[O-]	CC1(C)S[C@@H]2[C@@H](C(=O)[O-])[NH+]=C(CCC[C@H](N)C(=O)[O-])N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)[O-])N=C(CCC[C@H]([NH3+])C(=O)[O-])N2[C@@H]1C(=O)[O-]	mol14649	CC1(C)SC2C(C(=O)O)N=C(CCC[C@H](N)C(=O)O)N2[C@@H]1C(=O)O
10.3	Datawarrior	-2	-3	CC1(C)S[C@@H]2[C@@H](C(=O)[O-])[NH+]=C(CCC[C@H](N)C(=O)[O-])N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)[O-])N=C(CCC[C@H]([NH3+])C(=O)[O-])N2[C@@H]1C(=O)[O-]	CC1(C)S[C@@H]2[C@@H](C(=O)[O-])N=C(CCC[C@H](N)C(=O)[O-])N2[C@@H]1C(=O)[O-]	mol14649	CC1(C)SC2C(C(=O)O)N=C(CCC[C@H](N)C(=O)O)N2[C@@H]1C(=O)O