pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.53	AttenGpKa training set	1	0	c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1[NH2+]Cc1cccc(n1)CN[C@@H]1CCCC[C@H]1NC2,c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1NCc1cccc([nH+]1)CN[C@@H]1CCCC[C@H]1NC2,c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1NCc1cccc(n1)CN[C@@H]1CCCC[C@H]1NC2	c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1NCc1cccc(n1)CN[C@@H]1CCCC[C@H]1NC2	mol24484	c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1NCc1cccc(n1)CN[C@@H]1CCCC[C@H]1NC2
9.07	AttenGpKa training set	1	0	c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1[NH2+]Cc1cccc(n1)CN[C@@H]1CCCC[C@H]1NC2,c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1NCc1cccc([nH+]1)CN[C@@H]1CCCC[C@H]1NC2,c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1NCc1cccc(n1)CN[C@@H]1CCCC[C@H]1NC2	c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1NCc1cccc(n1)CN[C@@H]1CCCC[C@H]1NC2	mol24484	c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1NCc1cccc(n1)CN[C@@H]1CCCC[C@H]1NC2
4.97	AttenGpKa training set	4	3	c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1cccc(n1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]C2	c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1cccc(n1)C[NH2+][C@@H]1CCCC[C@H]1NC2,c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1cccc(n1)CN[C@@H]1CCCC[C@H]1[NH2+]C2	mol24484	c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1NCc1cccc(n1)CN[C@@H]1CCCC[C@H]1NC2
3.06	AttenGpKa training set	5	4	c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1cccc([nH+]1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]C2	c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1cccc(n1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]C2	mol24484	c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1NCc1cccc(n1)CN[C@@H]1CCCC[C@H]1NC2