pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.8	Baltruschat ChEMBL	0	-1	O=C([O-])/C=C/C1CC[NH2+]CC1	O=C([O-])/C=C/C1CCNCC1	mol16720	O=C(O)/C=C/C1CCNCC1
4.0	Baltruschat ChEMBL	1	0	O=C(O)/C=C/C1CC[NH2+]CC1	O=C([O-])/C=C/C1CC[NH2+]CC1	mol16720	O=C(O)/C=C/C1CCNCC1