pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.17	AttenGpKa training set	0	-1	CCCC[NH2+][C@@H](c1ccccn1)P(=O)([O-])O,CCCC[NH2+][C@@H](c1cccc[nH+]1)P(=O)([O-])[O-]	CCCC[NH2+][C@@H](c1ccccn1)P(=O)([O-])[O-]	mol29011	CCCCNC(c1ccccn1)P(=O)(O)O
1.69	AttenGpKa training set	1	0	CCCC[NH2+][C@@H](c1ccccn1)P(=O)(O)O,CCCC[NH2+][C@@H](c1cccc[nH+]1)P(=O)([O-])O	CCCC[NH2+][C@@H](c1ccccn1)P(=O)([O-])O,CCCC[NH2+][C@@H](c1cccc[nH+]1)P(=O)([O-])[O-]	mol29011	CCCCNC(c1ccccn1)P(=O)(O)O
9.99	AttenGpKa training set	-1	-2	CCCC[NH2+][C@@H](c1ccccn1)P(=O)([O-])[O-]	CCCCN[C@@H](c1ccccn1)P(=O)([O-])[O-]	mol29011	CCCCNC(c1ccccn1)P(=O)(O)O