pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.5	AttenGpKa training set	1	0	c1ccc(C(=[NH+]Cc2ccccn2)c2ccccc2)cc1,c1ccc(C(=NCc2cccc[nH+]2)c2ccccc2)cc1	c1ccc(C(=NCc2ccccn2)c2ccccc2)cc1	mol27975	c1ccc(C(=NCc2ccccn2)c2ccccc2)cc1
2.2	AttenGpKa training set	2	1	c1ccc(C(=[NH+]Cc2cccc[nH+]2)c2ccccc2)cc1	c1ccc(C(=[NH+]Cc2ccccn2)c2ccccc2)cc1,c1ccc(C(=NCc2cccc[nH+]2)c2ccccc2)cc1	mol27975	c1ccc(C(=NCc2ccccn2)c2ccccc2)cc1