pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.8	AttenGpKa training set	0	-1	C[C@H](COc1ccccc1)[NH2+][C@@H](C)[C@H](O)c1ccc([O-])cc1,C[C@H](COc1ccccc1)N[C@@H](C)[C@H](O)c1ccc(O)cc1	C[C@H](COc1ccccc1)N[C@@H](C)[C@H](O)c1ccc([O-])cc1	mol29806	CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
8.48999977111816	QSARToolbox	1	0	C[C@H](COc1ccccc1)[NH2+][C@@H](C)[C@H](O)c1ccc(O)cc1	C[C@H](COc1ccccc1)[NH2+][C@@H](C)[C@H](O)c1ccc([O-])cc1,C[C@H](COc1ccccc1)N[C@@H](C)[C@H](O)c1ccc(O)cc1	mol29806	CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
8.0	AttenGpKa training set	1	0	C[C@H](COc1ccccc1)[NH2+][C@@H](C)[C@H](O)c1ccc(O)cc1	C[C@H](COc1ccccc1)[NH2+][C@@H](C)[C@H](O)c1ccc([O-])cc1,C[C@H](COc1ccccc1)N[C@@H](C)[C@H](O)c1ccc(O)cc1	mol29806	CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1