pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.9	AttenGpKa training set	1	0	COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)N2[NH3+],COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)[NH+]2N,COc1cccc2c1-c1c3c(OC)cccc3[nH+]c3cccc(c13)N2N	COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)N2N	mol26757	COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)N2N
9.1	AttenGpKa training set	1	0	COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)N2[NH3+],COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)[NH+]2N,COc1cccc2c1-c1c3c(OC)cccc3[nH+]c3cccc(c13)N2N	COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)N2N	mol26757	COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)N2N