pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.39	AttenGpKa training set	1	0	C[NH+]1CCC(N(c2ccccc2)c2cccs2)CC1,CN1CCC([NH+](c2ccccc2)c2cccs2)CC1	CN1CCC(N(c2ccccc2)c2cccs2)CC1	mol29767	CN1CCC(N(c2ccccc2)c2cccs2)CC1
3.36	AttenGpKa training set	2	1	C[NH+]1CCC([NH+](c2ccccc2)c2cccs2)CC1	C[NH+]1CCC(N(c2ccccc2)c2cccs2)CC1,CN1CCC([NH+](c2ccccc2)c2cccs2)CC1	mol29767	CN1CCC(N(c2ccccc2)c2cccs2)CC1