pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.78999996185303	QSARToolbox	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol29978	CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
2.6	AttenGpKa training set	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol29978	CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
2.7	AttenGpKa training set	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol29978	CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
3.63000011444092	QSARToolbox	-1	-2	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol29978	CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O