pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.5	IUPAC digitized pKa	1	0	CCC1=C(C)c2cc3[nH+]c(cc4cc(C)c(cc5[nH]c(cc1n2)c(C)c5CC)[nH]4)C(CCC(=O)O)=C3C,CCC1=C(C)c2cc3nc(cc4cc(C)c(cc5[nH]c(cc1[nH+]2)c(C)c5CC)[nH]4)C(CCC(=O)O)=C3C	CCC1=C(C)c2cc3nc(cc4cc(C)c(cc5[nH]c(cc1[nH+]2)c(C)c5CC)[nH]4)C(CCC(=O)[O-])=C3C,CCC1=C(C)c2cc3nc(cc4cc(C)c(cc5[nH]c(cc1n2)c(C)c5CC)[nH]4)C(CCC(=O)O)=C3C,CCC1=C(C)c2cc3[nH+]c(cc4cc(C)c(cc5[nH]c(cc1n2)c(C)c5CC)[nH]4)C(CCC(=O)[O-])=C3C	mol5530	CCC1=C(C)c2cc3nc(cc4cc(C)c(cc5[nH]c(cc1n2)c(C)c5CC)[nH]4)C(CCC(=O)O)=C3C
2.0	IUPAC digitized pKa	2	1	CCC1=C(C)c2cc3[nH+]c(cc4cc(C)c(cc5[nH]c(cc1[nH+]2)c(C)c5CC)[nH]4)C(CCC(=O)O)=C3C	CCC1=C(C)c2cc3[nH+]c(cc4cc(C)c(cc5[nH]c(cc1n2)c(C)c5CC)[nH]4)C(CCC(=O)O)=C3C,CCC1=C(C)c2cc3nc(cc4cc(C)c(cc5[nH]c(cc1[nH+]2)c(C)c5CC)[nH]4)C(CCC(=O)O)=C3C	mol5530	CCC1=C(C)c2cc3nc(cc4cc(C)c(cc5[nH]c(cc1n2)c(C)c5CC)[nH]4)C(CCC(=O)O)=C3C