pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.51	AttenGpKa training set	1	0	O=C1C=CC[C@@H]2[C@H]3CCC[NH+]4CCC[C@H](CN12)[C@@H]34	O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34	mol29659	O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34