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(cc4[nH+]c(cc5cc(C)c(cc1n2)[nH]5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3CC,CCC1=C(C)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1[nH+]2)[nH]5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3CC	CCC1=C(C)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1n2)[nH]5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3CC,CCC1=C(C)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1[nH+]2)[nH]5)[C@@H](CCC(=O)[O-])[C@@H]4C)c(C)c3CC	mol5529	CCC1=C(C)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1n2)[nH]5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3CC
2.0	IUPAC digitized pKa	2	1	CCC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5cc(C)c(cc1[nH+]2)[nH]5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3CC	CCC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5cc(C)c(cc1n2)[nH]5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3CC,CCC1=C(C)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1[nH+]2)[nH]5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3CC	mol5529	CCC1=C(C)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1n2)[nH]5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3CC