pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.9	Baltruschat ChEMBL	0	-1	[O-]c1nsc2c1CC[NH2+]CC2	[O-]c1nsc2c1CCNCC2	mol21117	Oc1nsc2c1CCNCC2
7.3	Baltruschat ChEMBL	1	0	Oc1nsc2c1CC[NH2+]CC2	[O-]c1nsc2c1CC[NH2+]CC2	mol21117	Oc1nsc2c1CCNCC2
2.6	Baltruschat ChEMBL	2	1	Oc1[nH+]sc2c1CC[NH2+]CC2	Oc1nsc2c1CC[NH2+]CC2	mol21117	Oc1nsc2c1CCNCC2