pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.46	IUPAC digitized pKa	1	0	CCCCc1nc(N)c2ncsc2[nH+]1,CCCCc1nc([NH3+])c2ncsc2n1,CCCCc1nc2scnc2c(N)[nH+]1,CCCCc1nc(N)c2[nH+]csc2n1	CCCCc1nc(N)c2ncsc2n1	mol4967	CCCCc1nc(N)c2ncsc2n1
3.49	Datawarrior	1	0	CCCCc1nc(N)c2ncsc2[nH+]1,CCCCc1nc([NH3+])c2ncsc2n1,CCCCc1nc2scnc2c(N)[nH+]1,CCCCc1nc(N)c2[nH+]csc2n1	CCCCc1nc(N)c2ncsc2n1	mol4967	CCCCc1nc(N)c2ncsc2n1