pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.0	IUPAC digitized pKa	1	0	CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5[nH+]c(cc1[nH]2)C(C)=C5)C(CCC(=O)O)=C4C)c(C)c3CC,CCc1c(C)c2cc3[nH]c(cc4[nH+]c(c(C)c5nc(cc1[nH]2)C(C)=C5)C(CCC(=O)O)=C4C)c(C)c3CC	CCc1c(C)c2cc3[nH]c(cc4[nH+]c(c(C)c5nc(cc1[nH]2)C(C)=C5)C(CCC(=O)[O-])=C4C)c(C)c3CC,CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5[nH+]c(cc1[nH]2)C(C)=C5)C(CCC(=O)[O-])=C4C)c(C)c3CC,CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)C(CCC(=O)O)=C4C)c(C)c3CC	mol5528	CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)C(CCC(=O)O)=C4C)c(C)c3CC
2.5	IUPAC digitized pKa	2	1	CCc1c(C)c2cc3[nH]c(cc4[nH+]c(c(C)c5[nH+]c(cc1[nH]2)C(C)=C5)C(CCC(=O)O)=C4C)c(C)c3CC	CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5[nH+]c(cc1[nH]2)C(C)=C5)C(CCC(=O)O)=C4C)c(C)c3CC,CCc1c(C)c2cc3[nH]c(cc4[nH+]c(c(C)c5nc(cc1[nH]2)C(C)=C5)C(CCC(=O)O)=C4C)c(C)c3CC	mol5528	CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)C(CCC(=O)O)=C4C)c(C)c3CC