pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.8	AttenGpKa training set	1	0	C(=C/c1nccs1)\c1cccc(/C=C/c2[nH+]ccs2)n1,C(=C/c1nccs1)\c1cccc(/C=C/c2nccs2)[nH+]1	C(=C/c1nccs1)\c1cccc(/C=C/c2nccs2)n1	mol25145	C(=C/c1nccs1)\c1cccc(/C=C/c2nccs2)n1
1.1	AttenGpKa training set	2	1	C(=C/c1[nH+]ccs1)\c1cccc(/C=C/c2[nH+]ccs2)n1,C(=C/c1nccs1)\c1cccc(/C=C/c2[nH+]ccs2)[nH+]1	C(=C/c1nccs1)\c1cccc(/C=C/c2[nH+]ccs2)n1,C(=C/c1nccs1)\c1cccc(/C=C/c2nccs2)[nH+]1	mol25145	C(=C/c1nccs1)\c1cccc(/C=C/c2nccs2)n1
-3.1	AttenGpKa training set	3	2	C(=C/c1[nH+]ccs1)\c1cccc(/C=C/c2[nH+]ccs2)[nH+]1	C(=C/c1[nH+]ccs1)\c1cccc(/C=C/c2[nH+]ccs2)n1,C(=C/c1nccs1)\c1cccc(/C=C/c2[nH+]ccs2)[nH+]1	mol25145	C(=C/c1nccs1)\c1cccc(/C=C/c2nccs2)n1