pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.9	AttenGpKa training set	2	1	C(=C/c1cccc(/C=C/c2cccc[nH+]2)[nH+]1)\c1ccccn1,C(=C/c1cccc[nH+]1)\c1cccc(/C=C/c2cccc[nH+]2)n1	C(=C/c1cccc(/C=C/c2cccc[nH+]2)n1)\c1ccccn1,C(=C/c1cccc(/C=C/c2ccccn2)[nH+]1)\c1ccccn1	mol25142	C(=C/c1cccc(/C=C/c2ccccn2)n1)\c1ccccn1
-1.1	AttenGpKa training set	3	2	C(=C/c1cccc(/C=C/c2cccc[nH+]2)[nH+]1)\c1cccc[nH+]1	C(=C/c1cccc(/C=C/c2cccc[nH+]2)[nH+]1)\c1ccccn1,C(=C/c1cccc[nH+]1)\c1cccc(/C=C/c2cccc[nH+]2)n1	mol25142	C(=C/c1cccc(/C=C/c2ccccn2)n1)\c1ccccn1
0.9	AttenGpKa training set	3	2	C(=C/c1cccc(/C=C/c2cccc[nH+]2)[nH+]1)\c1cccc[nH+]1	C(=C/c1cccc(/C=C/c2cccc[nH+]2)[nH+]1)\c1ccccn1,C(=C/c1cccc[nH+]1)\c1cccc(/C=C/c2cccc[nH+]2)n1	mol25142	C(=C/c1cccc(/C=C/c2ccccn2)n1)\c1ccccn1