pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.01	AttenGpKa training set	0	-1	O=C([O-])CCCCCc1cccc2[nH+]ccn12	O=C([O-])CCCCCc1cccc2nccn12	mol29628	O=C(O)CCCCCC1=CC=CC2=NC=CN12
4.51	AttenGpKa training set	1	0	O=C(O)CCCCCc1cccc2[nH+]ccn12,OC(=[OH+])CCCCCc1cccc2nccn12	O=C([O-])CCCCCc1cccc2[nH+]ccn12	mol29628	O=C(O)CCCCCC1=CC=CC2=NC=CN12