pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.36	AttenGpKa training set	1	0	CCCNCc1cccc(CNCCC)[nH+]1,CCCNCc1cccc(C[NH2+]CCC)n1	CCCNCc1cccc(CNCCC)n1	mol24478	CCCNCc1cccc(CNCCC)n1
8.85	AttenGpKa training set	2	1	CCC[NH2+]Cc1cccc(C[NH2+]CCC)n1	CCCNCc1cccc(CNCCC)[nH+]1,CCCNCc1cccc(C[NH2+]CCC)n1	mol24478	CCCNCc1cccc(CNCCC)n1