pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.7	Baltruschat ChEMBL	0	-1	O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)O)ccn2)no1)NO	O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)[O-])ccn2)no1)NO	mol17099	O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)O)ccn2)no1)NO
2.8	Baltruschat ChEMBL	0	-1	O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)O)ccn2)no1)NO	O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)[O-])ccn2)no1)NO	mol17099	O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)O)ccn2)no1)NO