pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.15	IUPAC digitized pKa	0	-1	CCCCNc1ccnc(S)n1	CCCCNc1ccnc([S-])n1	mol4115	CCCCNc1ccnc(S)n1
11.13	Datawarrior	0	-1	CCCCNc1ccnc(S)n1	CCCCNc1ccnc([S-])n1	mol4115	CCCCNc1ccnc(S)n1
3.2	IUPAC digitized pKa	1	0	CCCCNc1ccnc(S)[nH+]1,CCCC[NH2+]c1ccnc(S)n1,CCCCNc1cc[nH+]c(S)n1	CCCCNc1ccnc(S)n1	mol4115	CCCCNc1ccnc(S)n1