pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.0	OCHEM	1	0	[O-]c1nc2c(O)ccc(CC[NH2+]CCCCCC[NH2+]CC(F)(F)c3ccccc3)c2s1,Oc1nc2c(O)ccc(CCNCCCCCC[NH2+]CC(F)(F)c3ccccc3)c2s1,Oc1nc2c(O)ccc(CC[NH2+]CCCCCCNCC(F)(F)c3ccccc3)c2s1	[O-]c1nc2c(O)ccc(CCNCCCCCC[NH2+]CC(F)(F)c3ccccc3)c2s1,[O-]c1ccc(CC[NH2+]CCCCCCNCC(F)(F)c2ccccc2)c2sc(O)nc12,[O-]c1nc2c(O)ccc(CC[NH2+]CCCCCCNCC(F)(F)c3ccccc3)c2s1	mol31998	Oc1nc2c(O)ccc(CCNCCCCCCNCC(F)(F)c3ccccc3)c2s1