pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.79	AttenGpKa training set	0	-1	CC1(C)S[C@@H]2[C@H](/[NH+]=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)[O-]	CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)[O-]	mol29872	CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O
2.65	AttenGpKa training set	1	0	CC1(C)S[C@@H]2[C@H](/[NH+]=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](/[NH+]=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)[O-]	mol29872	CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O