pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.1	AttenGpKa training set	1	0	c1ccc(C(=NCC[NH+]2CCOCC2)c2ccccc2)cc1,c1ccc(C(=[NH+]CCN2CCOCC2)c2ccccc2)cc1	c1ccc(C(=NCCN2CCOCC2)c2ccccc2)cc1	mol27981	c1ccc(C(=NCCN2CCOCC2)c2ccccc2)cc1
3.7	AttenGpKa training set	2	1	c1ccc(C(=[NH+]CC[NH+]2CCOCC2)c2ccccc2)cc1	c1ccc(C(=NCC[NH+]2CCOCC2)c2ccccc2)cc1,c1ccc(C(=[NH+]CCN2CCOCC2)c2ccccc2)cc1	mol27981	c1ccc(C(=NCCN2CCOCC2)c2ccccc2)cc1