pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.0	OCHEM	1	0	Oc1nc2c(O)ccc(CC[NH2+]CCSCCCOCCc3ccccc3)c2s1	[O-]c1nc2c(O)ccc(CC[NH2+]CCSCCCOCCc3ccccc3)c2s1,[O-]c1ccc(CC[NH2+]CCSCCCOCCc2ccccc2)c2sc(O)nc12	mol31947	Oc1nc2c(O)ccc(CCNCCSCCCOCCc3ccccc3)c2s1